Protein-Ligand Binding Database Darius Lingė Marius Gedgaudas Andrius Merkys Vytautas Petrauskas Antanas Vaitkus Algirdas Grybauskas Vaida Paketurytė Asta Zubrienė Audrius Zakšauskas Aurelija Mickevičiūtė Joana Smirnovienė Lina Baranauskienė Edita Čapkauskaitė Virginija Dudutienė Ernestas Urniežius Aleksandras Konovalovas Egidijus Kazlauskas Saulius Gražulis Daumantas Matulis $Revision: 38567 $ $Date: 2025-11-17 15:47:21 +0200 (Mon, 17 Nov 2025) $ $Author: darius.linge $ $URL: https://dbdd.ibt.lt/svn/matulis/BVTS_DB/trunk/website/doc/db/schemas/main-database-description-v0.17.0.xml $ $Id: main-database-description-v0.17.0.xml 38567 2025-11-17 13:47:21Z darius.linge $ Database of protein-ligand binding experimental results. Database of protein-ligand binding energetics. Currently the database is focused on two protein groups, carbonic anhydrases (CA) and Heat shock protein 90 (Hsp90) isozymes. Carbonic anhydrase Heat shock protein 90 Sulfonamide BuffersBuffer compositionComposition and other details of used buffers ID Buffer ID Buffer identification number int unsigned id UUID Universally unique identifier Universally unique identifier of experiment, may be generated by the server varchar(40) uuid Buffer label Label Buffer label varchar(128) extkey Pi-01 Acetate-01 MES-01 Tris-01 Chemical type Chemical type of buffer system varchar(128) pH pH of the buffer Nominal pH of the buffer system float %3.1f Salt Salt varchar(32) Salt concentration Salt concentration Salt concentration in buffer. mM float Notes Notes User can add any notes about particular item if needed text DB Revision Last revision of the database (as recorded in the table 'revision') where this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`buffer` label %(label)s %(system)s %(ph)s %(salt)s
CompoundsCompound (ligand) propertiesCompounds (ligands) and their theoretical properties defined by chemical formula ID Compound ID Identification number of chemical compound. c.id int unsigned id Name Name of compound Name of compound used in publications c.name varchar(64) Cmpd label Label of compound Label of synthesized or purchased compound. Used for internal documentation. Usable for database engines. varchar(512) extkey Author The person who synthesized and/or provided the compound varchar(256) Formula Formula Chemical formula varchar(128) Structure Structural formula Image representing structure of compound blob image IUPAC Name IUPAC Name Name of compound following International Union of Pure and Applied Chemistry naming rules. varchar(512) Generic name Generic name of compound Another possible name varchar(128) Molecular weight Molecular weight Molecular weight of compound by chemical formula g/mol float R-group Side group varchar(64) Substitutes varchar(128) Lead varchar(128) SMILES SMILES Simplified molecular-input line-entry system varchar(256) Notes Notes c.notes text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. revision id c.revision_id fk table FROM `BVTS`.`compound` AS c WHERE c.public = 1 label %(name)s
ProteinsProtein properties and originsUsed proteins properties and origins ID Identification number Identification number of protein. p.id int unsigned id Name Class of protein Name of carbonic anhydrase isozymes as represented in key publications. With Roman numerals. p.name varchar(32) Protein label label of protein label of carbonic anhydrase with Arabic numerals. Used for internal documentation. Usable for database engines. p.label varchar(512) extkey Primary group Primary group Label of protein group for database selection queries pbv.primary_group_label varchar(128) Origin organism Origin organism Protein origin organism concat(o.name, ' (', o.species, ')') varchar(255) UniProt UniProt number UniProt number and link to the database record varchar(256) Sequence Sequence Amino acid sequence of the protein in 1-letter notation. text Mol. weight Molecular weigth Protein molecular weigth g/mol float pI Isoelectric point Isoelectric point of the protein float Notes Notes Notes about particular item p.notes text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. revision id p.revision_id fk table FROM `BVTS`.`protein` AS p LEFT JOIN `BVTS`.`protein_batch_view` AS pbv ON p.id = pbv.protein_id LEFT JOIN `BVTS`.`organism` AS o ON o.id = p.organism_id WHERE `p`.`public` = 1 GROUP BY p.id label %(name)s
Compound batchesProperties of synthesized chemical compound batchesExperimentally measured properties of synthesized chemical compound batches ID Compound (ligand) batch Identification number of compound batch int unsigned id UUID Universally unique identifier Universally unique identifier of compound batch varchar(40) uuid Cmpd batch label Label Compound batch label varchar(128) extkey Cmpd name Name of compound Name of synthesized or used compound as represented in publications. varchar(64) Author Author Compound batch producer or supplier. varchar(256) Date Date Date of preparation date \d{4}-\d{2}-\d{2} cdate Synthesis path Synthesis path Detailed description of compound synthesis path text Yield measurement Yield Percent yield % float <i>T</i><sub>m</sub> start measurement Melting point start Melting point if defined as single number or start of observed range. °C float <i>T</i><sub>m</sub> end measurement Melting point end End of melting point range if defined. °C float Purification Purification Purification method text Mass spectra Mass spectra Mass spectra summary file/picture mediumblob <sup>1</sup>H NMR 1H NMR Nuclear magnetic resonance 1H text <sup>13</sup>C NMR 13C NMR Nuclear magnetic resonance 13C text IR and other spectra IR and other spectra text Notes Notes Extra information not included in other fields text Cmpd label Label of compound Label of synthesized or purchased compound. Used for internal documentation. Use for search. varchar(64) Compound Chemical compound Chemical compound ID compound id int unsigned fk table Formula Formula Chemical formula as in example C17H18N2O4 varchar(128) SMILES SMILES Simplified molecular-input line-entry system varchar(256) IUPAC Name IUPAC Name Name of compound following International Union of Pure and Applied Chemistry naming rules. varchar(512) Generic name Generic name of compound Another possible name varchar(128) Structure Structural formula Image representing structure of compound. Preferably, SVG format. mediumblob image DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`compound_batch_view` WHERE public = 1 label %(compound_batch_label)s (%(name)s)
Protein batchesPurified protein batchesPurified protein batches properties ID Identification number Identification number of protein. int unsigned id UUID Universally unique identifier Universally unique identifier of protein batch varchar(40) uuid Plasmid Plasmid Plasmid code varchar(32) Purification date Purification date date Primary group Primary group Label of protein group for database selection queries varchar(128) Protein Protein name. protein id int unsigned fk table Author Author Author ID varchar(256) Method Method Used method ID int unsigned MW by MS MW by MS Molecular weigth determined by Mass Spectrometry g/mol float Protein batch label Label Protein batch label varchar(128) extkey Notes Notes Additional information about protein batch text Protein label Protein label Label of protein protein label varchar(16) Name Class of protein Name of protein as represented in key publications. For CA isozymes, use Roman numerals. varchar(32) DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`protein_batch_view` WHERE public = 1 protein_batch_label uuid %(protein_batch_label)s (%(name)s)
DevicesInstruments used for measurementsInstruments used for measurements ID Device ID int unsigned id Device type Type of device by used investigation method Type of device by currently used investigation methods: Fluorescent Thermal Shift Assay (FTSA, TSA, DSF, TF), Isothermal Titration Calorimetry (ITC), Stopped-flow Assay (SFA), Surface Plasmon Resonance (SPR), X-ray crystallography (X-ray), UV/VIS Spectrophotometer (SFM), Pressure Spectrophotometer (PSFM), Differential Scanning Calorimetry (DSC). enum('FTSA','ITC','SFA','SPR','X-ray','SFM','PSFM','DSC') FTSA ITC SFA SPR X-ray SFM PSFM DSC Manufacturer Manufacturer Name of manufacturer at device made time. varchar(128) Model Model of device in manufacturer terms varchar(128) Notes Notes Expanded information about instrument text DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`device` WHERE public = 1 manufacturer model %(manufacturer)s %(model)s
FilesData files and documentsFiles representing collected data, data analysis, compounds synthesis and other ID File ID int unsigned id UUID UUID Universally unique identifier of file varchar(40) uuid URL URL Uniform Resource Locator (web address) of file access. text url File name File name varchar(255) filename File content File content File content, upload the file. longblob file MD5 sum md5 sum of file content varchar(32) md5 SHA-256 sum Sha256 sum of file content varchar(64) sha256 MIME Media type varchar(128) mimetype Notes Notes Expanded information about file text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id revision_id fk table FROM `BVTS`.`file` WHERE public = 1 uuid file_name sha256sum md5sum %(uri)s %(file_name)s
Relations experiment_itc-fileITC experiments and files relations ID ID itcf.id int unsigned id File File in corresponding table file id int unsigned fk table ITC experiment ITC experiment in corresponding table experiment_itc id int unsigned fk table Notes Notes Notes about particular item itcf.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id itcf.revision_id fk table FROM `BVTS`.`itc_file` AS itcf JOIN `BVTS`.`file` AS f ON f.id = itcf.file_id JOIN `BVTS`.`experiment_itc_protein_compound_view` AS itc ON itc.id = itcf.experiment_itc_id WHERE (f.public = 1) AND (itc.public = 1) file_id experiment_itc_id
Relations experiment_tsa-fileFTSA experiments and files relations ID ID tsaf.id int unsigned id File File in corresponding table file id int unsigned fk table FTSA experiment FTSA experiment in corresponding table experiment_tsa id int unsigned fk table Notes Notes Notes about particular item tsaf.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id tsaf.revision_id fk table FROM `BVTS`.`tsa_file` AS tsaf JOIN `BVTS`.`file` AS f ON f.id = tsaf.file_id JOIN `BVTS`.`experiment_tsa_protein_compound_view` AS tsa ON tsa.id = tsaf.experiment_tsa_id WHERE (f.public = 1) AND (tsa.public = 1) file_id experiment_tsa_id
Relations experiment_spr-fileSPR experiments and files relations ID ID sprf.id int unsigned id File File in corresponding table file id int unsigned fk table SPR experiment SPR experiment in corresponding table experiment_spr id int unsigned fk table Notes Notes Notes about particular item sprf.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id sprf.revision_id fk table FROM `BVTS`.`spr_file` AS sprf JOIN `BVTS`.`file` AS f ON f.id = sprf.file_id JOIN `BVTS`.`experiment_spr_protein_compound_view` AS spr ON spr.id = sprf.experiment_spr_id WHERE (f.public = 1) AND (spr.public = 1) file_id experiment_spr_id
Relations experiment_sfa-fileSFA experiments and files relations ID ID sfaf.id int unsigned id File File in corresponding table file id int unsigned fk table SFA experiment SFA experiment in corresponding table experiment_sfa id int unsigned fk table Notes Notes Notes about particular item sfaf.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id sfaf.revision_id fk table FROM `BVTS`.`sfa_file` AS sfaf JOIN `BVTS`.`file` AS f ON f.id = sfaf.file_id JOIN `BVTS`.`experiment_sfa_protein_compound_view` AS sfa ON sfa.id = sfaf.experiment_sfa_id WHERE (f.public = 1) AND (sfa.public = 1) file_id experiment_sfa_id
PublicationsThe list contains publications used as PLBD data sourcesThe list of publications, primary sources of PLBD data ID Publication ID Identification number for publication. int unsigned id DOI DOI of publication Digital Object Identifier varchar(256) Title Title of publication Title of article, book chapter, etc. text Year Year of publication Year of publication varchar(4) Publication type Type of publication Type of publication. Possible values: article methods, article synthesis, review, book chapter, patent, etc. varchar(64) Publication status Status of publication Status of publication. Possible values: published, writing, planned, rejected, etc. varchar(32) Label Label Publication label varchar(128) extkey Notes Notes Expanded information about publication text DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`publication` WHERE public = 1 label doi citation_key %(label)s
Relations compound-publicationCompounds and publications relations ID ID cp.id int unsigned id Compound Compound in corresponding table compound id int unsigned fk table Publication Publication in corresponding table publication id int unsigned fk table Code name Published code name Code name of compound used in particular publication varchar(255) Notes Notes Notes about particular item cp.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id cp.revision_id fk table FROM `BVTS`.`compound_publication` AS cp JOIN `BVTS`.`compound` AS c ON c.id = cp.compound_id JOIN `BVTS`.`publication` AS p ON p.id = cp.publication_id WHERE (p.public = 1) AND (c.public = 1) publication_id compound_id
Relations experiment_tsa-publicationFTSA experiments and publications relations ID ID tsap.id int unsigned id Publication Publication in corresponding table publication id int unsigned fk table FTSA experiment FTSA experiment in corresponding table experiment_tsa id int unsigned fk table Notes Notes Notes about particular item tsap.notes text DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id tsap.revision_id fk table FROM `BVTS`.`tsa_publication` AS tsap JOIN `BVTS`.`publication` AS p ON p.id = tsap.publication_id JOIN `BVTS`.`experiment_tsa_protein_compound_view` AS tsa ON tsa.id = tsap.experiment_tsa_id WHERE (p.public = 1) AND (tsa.public = 1) publication_id experiment_tsa_id
Crystal structuresX-ray crystallographic structures of protein-ligand complexesX-ray crystallographic structures of protein-ligand complexes ID Identification number Identification number of each entered data row. int unsigned id UUID Universally unique identifier Universally unique identifier of X-ray crystallographic structure. varchar(40) uuid Name Name of crystal structure Name of crystal structure in external repository varchar(128) Label Label Crystal structure label varchar(128) extkey PDB ID PDB code Protein databank code varchar(15) Performed by Experimenter Name of the person who determined the crystal structure. varchar(256) Device Instrument name. Instrument name. device id varchar(256) fk table Cmpd batch Compound (ligand) batch. Compound (ligand) batch. compound_batch id int unsigned fk table Protein batch Protein batch. Protein batch. protein_batch id int unsigned fk table Resolution Resolution of structure determination Resolution of structure determination Å float %.2f R<sub>cryst</sub> Crystallography R-factor R-factor, measure of the agreement between the crystallographic model and the experimental X-ray diffraction data float %.3f R<sub>free</sub> Free R-factor Crystallography R-factor applied to a small subset of reflections float %.3f Compl. Completeness Completeness, the coverage of all theoretically possible unique reflections within the measured data set % float %.2f N<sub>meas</sub> Reflection multiplicity Reflection multiplicity float %4.1f Reliability Reliability of the experiment Arbitrary factor used to determine the reliability of experimental data. The range of 0-100 is used. Typical properly performed and analyzed experiments are assigned a value of 90. int unsigned Notes Notes User can add any notes about particular data if needed. text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`crystal_structure` WHERE public = 1 uuid label %(label)s
Structures-binding relationsX-ray crystallographic structures and binding thermodynamics X-ray crystallographic structures list with corresponding binding thermodynamical parameters, both observed and intrinsic ID Identification number Identification number of each entered data row. cs.id int unsigned id UUID Universally unique identifier Universally unique identifier of X-ray crystallographic structure. cs.uuid varchar(40) uuid Name Name of crystal structure Name of crystal structure in external repository cs.name varchar(128) Label Label Crystal structure label cs.label varchar(128) extkey PDB ID PDB code Protein databank code varchar(15) Cmpd batch Compound (ligand) batch. Compound (ligand) batch. compound_batch id cs.compound_batch_id int unsigned fk table Cmpd ID Compound ID Compound (ligand). cbv.compound_id int unsigned Cmpd name Compound name Compound (ligand) name cbv.name varchar(255) Protein batch Protein batch. Protein batch. protein_batch id cs.protein_batch_id int unsigned fk table Protein ID Protein ID Protein ID pbv.protein_id int unsigned Protein name Protein name Protein name pbv.name varchar(255) Protein group Protein group name Protein group name obtained from particular protein `primary_group_label` field IFNULL(pg.name, 'NiG') varchar(255) Resolution Resolution of structure determination Resolution of structure determination Å float %.2f <i>T</i><sub>TSA</sub> Temperature for obtaining intrinsic Gibbs energy °C etsa.temperature %3.1f <i>K</i><sub>d,obs,TSA</sub> Observed Kd Observed dissociation constant from TSA experiments M (1 / etsa.kb_obs) float %9.2e Δ<i>G</i><sub>obs,TSA</sub> Observed ΔGb value Observed standard Gibbs energy change on binding from TSA experiments kJ/mol (-8.31446 * (etsa.temperature + 273.15) * ln(etsa.kb_obs) / 1000) %3.1f <i>K</i><sub>d,int,TSA</sub> Intrinsic Kd Intrinsic dissociation constant from TSA experiments M 1 / bitsa.kb_int float %9.2e Δ<i>G</i><sub>int,TSA</sub> Intrinsic ΔGb value Intrinsic standard Gibbs energy change on binding. kJ/mol bitsa.dbg_int %3.1f <i>T</i><sub>ITC</sub> Temperature for obtaining intrinsic Gibbs energy °C biitc.temperature %3.1f Δ<i>H</i><sub>int,ITC</sub> Intrinsic ΔHb value Intrinsic enthalpy on binding. kJ/mol biitc.dbh_int %3.1f Notes Notes User can add any notes about particular data if needed. cs.notes text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. GREATEST(cs.revision_id, IFNULL(cbv.revision_id, 0), IFNULL(pbv.revision_id, 0)) FROM `BVTS`.`crystal_structure` `cs` LEFT JOIN `BVTS`.`compound_batch_view` `cbv` ON (`cs`.`compound_batch_id` = `cbv`.`id`) LEFT JOIN `BVTS`.`protein_batch_view` `pbv` ON (`cs`.`protein_batch_id` = `pbv`.`id`) LEFT JOIN `BVTS`.`protein_group` `pg` ON (`pbv`.`primary_group_label` = `pg`.`label`) LEFT JOIN (SELECT best_int_tsa.id AS id, best_int_tsa.compound_id AS compound_id, POW(10, AVG(LOG10(best_int_tsa.kb_int))) AS kb_int, AVG(best_int_tsa.dbg_int) AS dbg_int, best_int_tsa.temperature AS temperature, COUNT(best_int_tsa.id) AS count, pgp.protein_group_id AS protein_group_id, pg.label AS pg_label FROM `BVTS`.`best_intrinsic_tsa` AS best_int_tsa LEFT JOIN `BVTS`.`protein_group_protein` AS pgp ON best_int_tsa.protein_id = pgp.protein_id LEFT JOIN `BVTS`.`protein_group` AS pg ON pgp.protein_group_id = pg.id WHERE best_int_tsa.public = 1 GROUP BY compound_id , protein_group_id , temperature) AS `bitsa` ON (`bitsa`.`pg_label` = `pbv`.primary_group_label AND `bitsa`.`compound_id` = `cbv`.`compound_id`) LEFT JOIN (SELECT best_int_itc.id AS id, best_int_itc.compound_id AS compound_id, AVG(best_int_itc.dbh_int) AS dbh_int, best_int_itc.temperature AS temperature, COUNT(best_int_itc.id) AS count, pgp.protein_group_id AS protein_group_id, pg.label AS pg_label FROM `BVTS`.`best_intrinsic_itc` AS best_int_itc LEFT JOIN `BVTS`.`protein_group_protein` AS pgp ON best_int_itc.protein_id = pgp.protein_id LEFT JOIN `BVTS`.`protein_group` AS pg ON pgp.protein_group_id = pg.id WHERE best_int_itc.public = 1 GROUP BY compound_id , protein_group_id , temperature) AS `biitc` ON (`biitc`.`pg_label` = `pbv`.primary_group_label AND `biitc`.`compound_id` = `cbv`.`compound_id`) LEFT JOIN (SELECT exper_tsa.id AS id, exper_tsa.compound_id AS compound_id, POW(10, AVG(LOG10(exper_tsa.kb_obs))) AS kb_obs, exper_tsa.temperature AS temperature, COUNT(exper_tsa.id) AS count, pgp.protein_group_id AS protein_group_id, pg.label AS pg_label FROM `BVTS`.`experiment_tsa_protein_compound_view` AS exper_tsa LEFT JOIN `BVTS`.`protein_group_protein` AS pgp ON exper_tsa.protein_id = pgp.protein_id LEFT JOIN `BVTS`.`protein_group` AS pg ON pgp.protein_group_id = pg.id WHERE exper_tsa.public = 1 GROUP BY compound_id , protein_group_id , temperature) `etsa` ON (`cbv`.`compound_id` = `etsa`.`compound_id` AND `pbv`.`primary_group_label` = `etsa`.`pg_label`) WHERE `cs`.`public` = 1 GROUP BY `cs`.`id` , `etsa`.`temperature` , `biitc`.`temperature` uuid label %(label)s
FTSA experimentsFluorescent thermal shift assay (FTSA, TSA, DSF, ThermoFluor, TF) experimental dataFluorescent thermal shift assay (FTSA, TSA, DSF, ThermoFluor, TF) experimental data ID Identification number Identification number of each entered data row. int unsigned id UUID Universally unique identifier Universally unique identifier of experiment. varchar(40) uuid Label Label Human-readable label briefly noting table row content. varchar(128) extkey Cmpd name Name of compound Name of compound varchar(64) Structure Structural formula Structural formula image file blob image Primary group Primary group Label of protein group for database selection queries varchar(128) <i>K</i><sub>b,obs</sub> measurement Observed binding constant Observed binding constant, determined experimentally. M-1 float %9.2g Date Exp Date of experiment Date of experiment date Date DB Date to DB Date of entering the experimental data to the database. date Performed by Experimenter Name of the person who performed the ITC experiment. varchar(256) Device Used instrument id Used instrument id device id varchar(256) fk table Cmpd batch Ligand (Compound) batch id Ligand (Compound) batch compound_batch id int unsigned fk table Cmpd max conc measurement Compound maximal concentration Compound maximal (start) concentration. μM float %6d Cmpd step count Compound concentration serial dilution step count Compound concentration serial dilution step count smallint %2d Dilution factor Serial dilution factor for compound concentration Serial dilution factor for compound concentration float %6.3f Protein batch Target protein batch id Target protein batch protein_batch id int unsigned fk table Protein conc measurement Protein concentration Protein concentration used in the experiment μM float %6d Buffer Buffer ID Buffer batch used in the experiment buffer id varchar(256) fk table Buffer conc [Buffer], mM measurement Buffer concentration Buffer concentration. mM float %6d pH measurement pH The pH of the system if measured or the pH of buffer used. float <i>T</i> measurement Temperature The temperature to which the data were extrapolated °C float DMSO measurement DMSO concentration concentration of DMSO, vol/vol % % v/v float Reliability Reliability of the experiment Arbitrary parameter used to assign the perceived reliability of experimental data. Scale 0-100. Typical properly performed experiment is assigned a value of 90. int unsigned Underlying data Underlying data of the experiment Underlying data of the experiment. Usually, raw data graphics with fitting curves. mediumblob image Compound Compound Used compound compound id varchar(64) fk table Primary publication Primary publication Primary publication of experiment publication id int unsigned fk table Notes Notes User can add any notes about particular experiment if needed. text DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id revision_id fk table FROM `BVTS`.`experiment_tsa_protein_compound_view` WHERE public = 1 uuid label %(label)s
ITC experimentsIsothermal titration calorimetry (ITC) experimental dataIsothermal titration calorimetry (ITC) experimental data ID Identification number Identification number of each entered data row. int unsigned id UUID Universally unique identifier Universally unique identifier of experiment. varchar(40) uuid Label Label Human-readable label briefly noting table row content. varchar(128) extkey Cmpd name Name of compound Name of compound varchar(64) Structure Structural formula Structural formula image file blob image Primary group Primary group Label of protein group for database selection queries varchar(128) <i>K</i><sub>b,obs</sub> measurement Observed binding constant Observed experimental binding constant. M-1 float %9.2g Δ<i>H</i><sub>b,obs</sub> measurement Observed standard enthalpy change Observed experimental standard enthalpy change upon binding. kJ/mol float %6.2f Date Exp Date of experiment Date of experiment date Date DB Date to DB Date of entering the experimental data to the database. date Performed by Experimenter Name of the person who performed the ITC experiment. varchar(256) Device Used instrument id Used instrument id device id varchar(256) fk table Cmpd batch Ligand (Compound) batch id Ligand (Compound) batch compound_batch id int unsigned fk table Cmpd conc measurement Compound concentration Compound concentration. μM float %6d Protein batch Target protein batch id Target protein batch protein_batch id int unsigned fk table Protein conc measurement Protein concentration Protein concentration used in the experiment µM float %6d Buffer Buffer ID Buffer batch used in the experiment buffer id varchar(256) fk table Buffer conc measurement Buffer concentration Concentration of buffer. mM float %6d pH measurement pH The pH of the system if measured or pH of buffer used. float <i>T</i> measurement Temperature The temperature at which the experiment was performed °C float N factor measurement Stoichiometry N factor of experiment. float %6.2f DMSO measurement DMSO concentration concentration of DMSO, vol/vol % % v/v float Reliability Reliability of the experiment Arbitrary factor used to assign the reliability of data. Scale 0-100. Typical properly performed experiment is assigned a value of 90. int unsigned Underlying data Underlying data of the experiment Underlying data of the experiment. Usually, raw data graphics with fitting curves. mediumblob image Compound Compound Used compound compound id varchar(64) fk table Primary publication Primary publication Primary publication of experiment publication id int unsigned fk table Notes Notes User can add any notes about particular experiment if needed text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. The latest revision ID from source tables or/and views revision id revision_id fk table FROM `BVTS`.`experiment_itc_protein_compound_view` WHERE public = 1 uuid label %(label)s
SPR experimentsExperimental data of surface plasmon resonanceExperimental data of surface plasmon resonance ID Identification number Identification number of each entered data row. int unsigned id UUID Universally unique identifier Universally unique identifier of experiment. varchar(40) uuid Label Label Human-readable label briefly noting table row content. varchar(128) extkey Cmpd name Name of compound Name of compound varchar(64) Structure Structural formula Structural formula image file blob image Primary group Primary group Label of protein group for database selection queries varchar(128) k<sub>a,obs</sub> measurement Observed association rate constant Observed association rate constant M-1s-1 float %9.2g k<sub>d,obs</sub> measurement Observed dissociation rate constant Observed dissociation rate constant s-1 float %9.2g <i>K</i><sub>D,obs</sub> measurement Observed equilibrium dissociation constant Observed equilibrium dissociation constant M float %9.2g k<sub>a,int</sub> , pub measurement Published intrinsic association rate constant Published intrinsic association rate constant M-1s-1 float %9.2g k<sub>d,int</sub> , pub measurement Published intrinsic dissociation rate constant Published intrinsic dissociation rate constant s-1 float %9.2g <i>K</i><sub>D,int</sub> , pub measurement Published intrinsic equilibrium dissociation constant Published intrinsic equilibrium dissociation constant M float %9.2g Date Exp Date of experiment Date of experiment date Date DB Date to DB Date of entering the experimental data to the database. date Performed by Experimenter Name of the person who performed the experiment. varchar(256) Device Used instrument id Used instrument id device id varchar(256) fk table Cmpd batch Ligand (Compound) batch id Ligand (Compound) batch compound_batch id int unsigned fk table Cmpd max conc measurement Compound maximal concentration Compound maximal (start) concentration. μM float %6d Cmpd step count Compound concentration serial dilution step count Compound concentration serial dilution step count smallint %2d Cmpd min conc measurement Compound minimal concentration Compound minimal (final) concentration. μM float %6.3f Protein batch Target protein batch id Target protein batch protein_batch id int unsigned fk table Buffer Buffer ID Buffer batch used in the experiment buffer id varchar(256) fk table Buffer conc measurement Buffer concentration Concentration of buffer. mM float %6d pH measurement pH The pH of the system if measured or the pH buffer used in the experiment. float <i>T</i> measurement Temperature The temperature of the experiment °C float DMSO measurement DMSO concentration concentration of DMSO, vol/vol % % v/v float Reliability Reliability of the experiment Arbitrary parameter used to assign the reliability of data. Scale 0-100. Typical experiment is assigned a value of 90. int unsigned Underlying data Underlying data of the experiment Underlying data of the experiment. Usually, raw data graphics with fitting curves. mediumblob image Compound Compound Used compound compound id varchar(64) fk table Primary publication Primary publication Primary publication of experiment publication id int unsigned fk table Notes Notes User can add any notes about particular experiment if needed text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. The latest revision ID from source tables or/and views revision id revision_id fk table FROM `BVTS`.`experiment_spr_protein_compound_view` WHERE public = 1 uuid label %(label)s
SFA experimentsExperimental data of stopped-flow assay (SFA) of enzyme inhibitionExperimental data of stopped-flow assay (SFA) of enzyme inhibition ID Identification number Identification number of each entered data row. int unsigned id UUID Universally unique identifier Universally unique identifier of experiment. varchar(40) uuid Label Label Human-readable label briefly noting table row content. varchar(128) extkey Cmpd name Name of compound Name of compound varchar(64) Structure Structural formula Structural formula image file blob image Primary group Primary group Label of protein group for database selection queries varchar(128) IC50 measurement IC50 nM float %9.2g <i>K</i><sub>M</sub> measurement Michaelis constant Michaelis constant mM float %9.2g <i>K</i><sub>i</sub> measurement Inhibition constant Inhibition constant nM float %9.2g Date Exp Date of experiment Date of experiment date Date DB Date to DB Date of entering the experimental data to the database. date Performed by Experimenter Name of the person who performed the experiment. varchar(256) Device Used instrument id Used instrument id device id varchar(256) fk table Cmpd batch Ligand (Compound) batch id Ligand (Compound) batch compound_batch id int unsigned fk table Cmpd max conc measurement Compound maximal concentration Compound maximal (start) concentration. μM float %6d Cmpd step count Compound concentration serial dilution step count Compound concentration serial dilution step count smallint %2d Dilution factor Dilution factor for compound concentration Dilution factor for compound concentration float %6.3f Protein batch Target protein batch id Target protein batch protein_batch id int unsigned fk table Protein conc measurement Protein concentration Protein concentration used in the experiment nM float %6d Buffer Buffer ID Buffer batch used in the experiment buffer id varchar(256) fk table Buffer conc measurement Buffer concentration Concentration of buffer. mM float %6d pH measurement pH The pH of the system if measured or the pH of buffer used in the experiment. float <i>T</i> measurement Temperature The temperature of the experiment °C float DMSO measurement DMSO concentration concentration of DMSO, vol/vol % % v/v float [CO<sub>2</sub>] measurement CO2 concentration concentration of CO2 mM float %9.2g Reliability Reliability of the experiment Arbitrary parameter used to assign the reliability of data. Scale 0-100. Typical experiment is assigned a value of 90. int unsigned Underlying data Underlying data of the experiment Underlying data of the experiment. Usually, raw data graphics with fitting curves. mediumblob image Compound Compound Used compound compound id varchar(64) fk table Primary publication Primary publication Primary publication of experiment publication id int unsigned fk table Notes Notes User can add any notes about particular experiment if needed text DB Revision Last database revision (as recorded in the table 'revision') where this row was inserted or updated. The latest revision ID from source tables or/and views revision id revision_id fk table FROM `BVTS`.`experiment_sfa_protein_compound_view` WHERE public = 1 uuid label %(label)s
Best buffer protonationThermodynamic parameters of buffer protonation Arithmetic averages of buffer pKa and ΔHa values from buffer protonation table that has largest 'reliability' column values. This DB VIEW selects the best descriptions of buffer protonation pKa and ΔHa for each temperature, based on the `reliability` column assesments. Only values with maximum reliability are used; if there is more than one such value, all such best values are grouped and averaged (and the number of entries averaged and the standard deviation are reported). Temperature is rounded to the integer number of Celsius degrees when grouping; e.g. temperatures 37, 36.6 and 37.1 are all regarded as describing buffer behavior at 37°C. ID The numeric (integer) primary key of the table. The value of the `id` column is generated automatically by selecting the minimum value of the `id` in the underlying table, `buffer_protonation` (another choice could have been max() value of the `buffer_protonation.id`). Since the original `id` values are unique, and the GROUP statement collects rows into equivalence classes (i.e. each row is in one and only one GROUP), the values of the `best_buffer_protonation_view.id` column are also guaranteed to be unique. bbp.id int unsigned id <i>T</i> Temperature Temperature of the experiment °C %3.1f pK<sub>a</sub> pKa, average value %9.2g Δ<i>H</i><sub>a</sub> ΔHa, average value kJ/mol %9.2g Buffer Used buffer The buffer used for protonation experiments buffer id int unsigned fk table Q<sub>exp</sub> Reliability of the experiment Notes Notes from reviewed items bbp.notes DB Revision The latest revision ID from source tables or/and views Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. revision id bbp.revision_id fk table FROM `BVTS`.best_buffer_protonation AS bbp JOIN `BVTS`.`buffer` AS b ON bbp.buffer_id = b.id buffer_id temperature reliability ΔHₐ=%(dah)g
Best compound protonation Δ<i>H</i><sub>a</sub>Arithmetic averages of compound ΔHa values that fulfill the defined threshold of reliability. Arithmetic averages of compound ΔHa values from compound protonation table that has largest 'reliability' column values. This DB VIEW selects the best descriptions of compound protonation ΔHa for each temperature, based on the `reliability` column assesments. Only values with maxumum reliability are used; if there is more than one such value, all such best values are grouped and averaged (and the number of entries averaged and the standard deviation are reported). Temperature is rounded to the integer number of Celsius degrees when grouping; e.g. temperatures 37, 36.6 and 37.1 are all regarded as describing buffer behaviour at 37°C. ID The numeric (integer) primary key of the table. The value of the `id` column is generated automatically be selecting the minimum value of the `id` in the underlying table, `compound_protonation_dah` (another choise could have been max() value of the `compound_protonation_dah.id`). Since the original `id` values are unique, and the GROUP statement collects rows into equivalence classes (i.e. each row is in one and only one GROUP), the values of the `best_compound_protonation_dah_view.id` column are also guaranteed to be unique. bcpd.id int unsigned id IDs ID's of experiments used for calculations varchar(512) Cmpd label Compound label Name Name of compound Name of synthesized or used compound as represented in publications. c.name varchar(64) Structure Structural formula Structural formula image file blob image <i>T</i> Temperature Temperature of the experiment °C %3.1f Δ<i>H</i><sub>a</sub> ΔHa, average value kJ/mol %9.2g σ<sub>Δ<i>H</i><sub>a</sub></sub> Standard deviation of ΔHa value kJ/mol %9.2g N The number of experiments Performed by IDs The person(s) who performed the experiment bcpd.author_ids varchar(256) Δ<i>H</i><sub>a</sub> sources ΔHa sources Q<sub>exp</sub> Reliability of experiment Compound Compound compound id bcpd.compound_id fk table Notes Notes from reviewed items bcpd.notes DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id bcpd.revision_id fk table FROM `BVTS`.`best_compound_protonation_dah` AS bcpd JOIN `BVTS`.`compound` AS c ON c.id = bcpd.compound_id WHERE bcpd.public = 1 GROUP BY bcpd.compound_id , temperature , reliability compound_id temperature reliability %(dah)3.1f (%(compound_name)s)
Best compound protonation pK<sub>a</sub>Arithmetic averages of compound pKa values that fulfill the defined threshold of reliability. Arithmetic averages of compound pKa values from compound protonation table that has largest 'reliability' column values. This DB VIEW selects the best descriptions of compound protonation pKa for each temperature, based on the `reliability` column assesments. Only values with maxumum reliability are used; if there is more than one such value, all such best values are grouped and averaged (and the number of entries averaged and the standard deviation are reported). Temperature is rounded to the integer number of Celsius degrees when grouping; e.g. temperatures 37, 36.6 and 37.1 are all regarded as describing buffer behaviour at 37°C. ID The numeric (integer) primary key of the table. The value of the `id` column is generated automatically be selecting the minimum value of the `id` in the underlying table, `compound_protonation_pka` (another choise could have been max() value of the `compound_protonation_pka.id`). Since the original `id` values are unique, and the GROUP statement collects rows into equivalence classes (i.e. each row is in one and only one GROUP), the values of the `best_compound_protonation_pka_view.id` column are also guaranteed to be unique. bcpp.id int unsigned id IDs ID's of experiments used for calculations varchar(512) Cmpd label Compound label Name Name of compound Name of synthesized or used compound as represented in publications. c.name varchar(64) Structure Structural formula Structural formula image file blob image <i>T</i> Temperature Temperature of the experiment °C %3.1f pK<sub>a</sub> pKa, average value %3.1f σ<sub>pK<sub>a</sub></sub> Standard deviation of pKa value %3.1f N The number of experiments Performed by IDs The person(s) who performed the experiment bcpp.author_ids varchar(256) pK<sub>a</sub> sources Value source Q<sub>exp</sub> Reliability of experiment Compound Compound compound id bcpp.compound_id fk table Notes Notes from reviewed items bcpp.notes DB Revision The latest revision ID from source tables or/and views Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. revision id bcpp.revision_id fk table FROM `BVTS`.`best_compound_protonation_pka` AS bcpp JOIN `BVTS`.`compound` AS c ON c.id = bcpp.compound_id WHERE bcpp.public = 1 GROUP BY bcpp.compound_id , temperature , reliability compound_id temperature reliability %(pka)3.1f (%(compound_name)s)
Best protein protonation Δ<i>H</i><sub>a</sub>Arithmetic averages of protein ΔHa values that fulfill the defined threshold of reliability. Arithmetic averages of protein ΔHa values from protein protonation table that has largest 'reliability' column values. This DB VIEW selects the best descriptions of protein protonation ΔHa for each temperature, based on the `reliability` column assesments. Only values with maxumum reliability are used; if there is more than one such value, all such best values are grouped and averaged (and the number of entries averaged and the standard deviation are reported). Temperature is rounded to the integer number of Celsius degrees when grouping; e.g. temperatures 37, 36.6 and 37.1 are all regarded as describing buffer behaviour at 37°C. ID The numeric (integer) primary key of the table. The value of the `id` column is generated automatically be selecting the minimum value of the `id` in the underlying table, `protein_protonation_dah` (another choise could have been max() value of the `protein_protonation_dah.id`). Since the original `id` values are unique, and the GROUP statement collects rows into equivalence classes (i.e. each row is in one and only one GROUP), the values of the `best_protein_protonation_dah_view.id` column are also guaranteed to be unique. bppd.id int unsigned id IDs ID's of experiments used for calculations varchar(512) Protein label Protein label bppd.protein_label Name Name of protein Name of protein as represented in key publications. For isoforms Roman numerals used. pbv.name varchar(32) Primary group Primary group Label of protein group for database selection queries varchar(128) <i>T</i> Temperature Temperature of the experiment °C %3.1f Δ<i>H</i><sub>a,Zn</sub> ΔHa,Zn value kJ/mol %9.2g σ<sub>Δ<i>H</i><sub>a,Zn</sub></sub> Standard deviation of ΔHa,Zn value kJ/mol %9.2g N The number of experiments Performed by IDs The person(s) who performed the experiment bppd.author_ids varchar(256) Δ<i>H</i><sub>a</sub> sources Value source Q<sub>exp</sub> Reliability of experiment Protein Protein protein id bppd.protein_id fk table Notes Notes from reviewed items bppd.notes DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id bppd.revision_id fk table FROM `BVTS`.`best_protein_protonation_dah` AS bppd JOIN `BVTS`.`protein_batch_view` AS pbv ON pbv.protein_id = bppd.protein_id WHERE bppd.public = 1 GROUP BY bppd.protein_id , temperature , reliability protein_id temperature reliability %(dah_zn)3.1f (%(protein_name)s)
Best protein protonation pK<sub>a</sub>Arithmetic averages of protein pKa values that fulfill the defined threshold of reliability. Arithmetic averages of protein pKa values from protein protonation table that has largest 'reliability' column values. This DB VIEW selects the best descriptions of protein protonation pKa for each temperature, based on the `reliability` column assesments. Only values with maxumum reliability are used; if there is more than one such value, all such best values are grouped and averaged (and the number of entries averaged and the standard deviation are reported). Temperature is rounded to the integer number of Celsius degrees when grouping; e.g. temperatures 37, 36.6 and 37.1 are all regarded as describing buffer behaviour at 37°C. ID The numeric (integer) primary key of the table. The value of the `id` column is generated automatically be selecting the minimum value of the `id` in the underlying table, `protein_protonation_pka` (another choise could have been max() value of the `protein_protonation_pka.id`). Since the original `id` values are unique, and the GROUP statement collects rows into equivalence classes (i.e. each row is in one and only one GROUP), the values of the `best_protein_protonation_pka_view.id` column are also guaranteed to be unique. bppp.id int unsigned id IDs ID's of experiments used for calculations varchar(512) Protein label Protein label bppp.protein_label Name Name of protein Name of protein as represented in key publications. For isoforms Roman numerals used. pbv.name varchar(32) Primary group Primary group Label of protein group for database selection queries varchar(128) <i>T</i> Temperature Temperature of the experiment °C %3.1f pK<sub>a,Zn</sub> pKa value %3.1f σ<sub>pK<sub>a,Zn</sub></sub> Assumed uncertainty %3.1f N The number of experiments Performed by IDs The person(s) who performed the experiment bppp.author_ids varchar(256) pK<sub>a</sub> source pKa source Q<sub>exp</sub> Reliability of experiment Protein Protein protein id bppp.protein_id fk table Notes Notes from reviewed items bppp.notes DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id bppp.revision_id fk table FROM `BVTS`.`best_protein_protonation_pka` AS bppp JOIN `BVTS`.`protein_batch_view` AS pbv ON pbv.protein_id = bppp.protein_id WHERE bppp.public = 1 GROUP BY bppp.protein_id , temperature , reliability protein_id temperature reliability %(pka_zn)3.1f (%(protein_name)s)
Intrinsic parametersThe thermodynamic parameters of protein-ligand interaction, corrected to account for linked protonation reactions.Intrinsic thermodynamic parameters of protein-ligand binding. As described in article https://doi.org/10.1017/s0033583518000082 IDs Experiment IDs range. The numeric (integer) primary key of the table. ip.id varchar(63) id Compound Compound compound id fk table Structure Structural formula Structural formula image file c.formula_file blob image Protein Protein protein id ip.protein_id fk table Primary group Primary group Label of protein group for database selection queries varchar(128) <i>K</i><sub>b,int</sub> Intrinsic Kb M-1 K b , i n t = K b , o b s ( 1 + 10 p K a , S A - p H ) ( 1 + 10 p H - p K a , C A ) K_{b,int}: intrinsic binding constant value K_{b,obs}: observed binding constant pH: pH value taken from the column pK_{a,SA}: the best available protonation constant from the column , decided by the maximum value in , where the FTSA experiment temperature is within \SI{2}{\celsius} from the temperature at which pK_{a,SA} was determined, as specified in pK_{a,CA}: the best available protein protonation constant from the column , having the largest reliability value and measurement temperature within \SI{2}{\celsius} from the temperature at which the K_{b,obs} determination was performed (). 10.1017/S0033583518000082 https://doi.org/10.1017%2FS0033583518000082 11 11 %9.2g Δ<i>G</i><sub>b,int</sub> Intrinsic ΔGb value kJ/mol Δ G b , i n t = - R T ln ( K b , i n t ) ΔG_{b,int}: intrinsic binding Gibbs energy K_{b,int}: intrinsic binding constant value 10.1017/S0033583518000082 https://doi.org/10.1017%2FS0033583518000082 12 12 %9.2g σ<sub>Δ<i>G</i><sub>b,int</sub></sub> Standard deviation of intrinsic ΔGb value kJ/mol %9.2g Δ<i>H</i><sub>b,int</sub> Intrinsic ΔHb value kJ/mol Δ H i n t = Δ H o b s + Δ H p r , S A − Δ H p r , b u f 1 + 1 0 p H − p K a , S A − Δ H p r , C A − Δ H p r , b u f 1 + 1 0 p K a , C A − p H \Delta H_{int}: intrinsic enthalpy \Delta H_{obs}: observed enthalpy \Delta H_{pr,SA}: Protonation enthalpy of sulfonamide \Delta H_{pr,buf}: Protonation enthalpy of buffer pH: pH value taken from the pK_{a,SA}: the best available protonation constant from the column , decided by the maximum value in , where the FTSA experiment temperature is within \SI{2}{\celsius} from the temperature at which pK_{a,SA} was determined, as specified in \Delta H_{pr,CA}: Protonation enthalpy of CA pK_{a,CA}: the best available protein protonation constant from the column , having the largest reliability value and measurement temperature within \SI{2}{\celsius} from the temperature at which the K_{b,obs} determination was performed (). 10.1017/S0033583518000082 https://doi.org/10.1017%2FS0033583518000082 13 13 %9.2g σ<sub>Δ<i>H</i><sub>b,int</sub></sub> Standard deviation of intrinsic ΔHb value kJ/mol %9.2g FTSA source FTSA source ITC source ITC source <i>T</i> Temperature Temperature of the experiment °C %3.1f Q<sub>ITC<sub>param.</sub></sub> Reliability Q<sub>ITC</sub> Reliability N<sub>ITC</sub> Number DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id ip.revision_id fk table FROM `BVTS`.`intrinsic_parameters` AS ip JOIN `BVTS`.`compound` AS c ON c.id = ip.compound_id JOIN `BVTS`.`protein_batch_view` AS pbv ON pbv.protein_id = ip.protein_id WHERE ip.public = 1 GROUP BY protein_id, compound_id, temperature, best_intrinsic_tsa_ids, best_intrinsic_itc_ids, reliability %(compound_id)s - %(protein_id)s
<i>K</i><sub>b,int</sub>Intrinsic binding constants (calculated from FTSA and protonation data) Intrinsic binding constants (calculated from FTSA and protonation) for all carbonic anhydrase isozymes in one table. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I intrinsic binding constant Carbonic anhydrase I intrinsic binding constant M-1 avg(ca01) float %9.2g CA II Carbonic anhydrase II intrinsic binding constant Carbonic anhydrase II intrinsic binding constant M-1 avg(ca02) float %9.2g CA III Carbonic anhydrase III intrinsic binding constant Carbonic anhydrase III intrinsic binding constant M-1 avg(ca03) float %9.2g CA IV Carbonic anhydrase IV intrinsic binding constant Carbonic anhydrase IV intrinsic binding constant M-1 avg(ca04) float %9.2g CA VA Carbonic anhydrase VA intrinsic binding constant Carbonic anhydrase VA intrinsic binding constant M-1 avg(ca05a) float %9.2g CA VB Carbonic anhydrase VB intrinsic binding constant Carbonic anhydrase VB intrinsic binding constant M-1 avg(ca05b) float %9.2g CA VI Carbonic anhydrase VI intrinsic binding constant Carbonic anhydrase VI intrinsic binding constant M-1 avg(ca06) float %9.2g CA VII Carbonic anhydrase VII intrinsic binding constant Carbonic anhydrase VII intrinsic binding constant M-1 avg(ca07) float %9.2g CA IX Carbonic anhydrase IX intrinsic binding constant Carbonic anhydrase IX intrinsic binding constant M-1 avg(ca09) float %9.2g CA XII Carbonic anhydrase XII intrinsic binding constant Carbonic anhydrase XII intrinsic binding constant M-1 avg(ca12) float %9.2g CA XIII Carbonic anhydrase XIII intrinsic binding constant Carbonic anhydrase XIII intrinsic binding constant M-1 avg(ca13) float %9.2g CA XIV Carbonic anhydrase XIV intrinsic binding constant Carbonic anhydrase XIV intrinsic binding constant M-1 avg(ca14) float %9.2g Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(iptu.revision_id) fk table FROM ( `BVTS`.compound AS c JOIN( SELECT kb_int AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, kb_int AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, kb_int AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, kb_int AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, kb_int AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, kb_int AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, kb_int AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, kb_int AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, kb_int AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, kb_int AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, kb_int AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, kb_int AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0012' ) AS iptu ON (c.id = iptu.compound_id) ) GROUP BY c.id, iptu.temperature ORDER BY c.id name temperature %(name)s
<i>K</i><sub>d,obs</sub>Observed dissociation constants (from FTSA experiments data) Observed dissociation constants (from FTSA experiments) for all carbonic anhydrase isoforms in one table. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I observed dissociation constant Carbonic anhydrase I observed dissociation constant M avg(1/ca01) float %9.1e CA II Carbonic anhydrase II observed dissociation constant Carbonic anhydrase II observed dissociation constant M avg(1/ca02) float %9.1e CA III Carbonic anhydrase III observed dissociation constant Carbonic anhydrase III observed dissociation constant M avg(1/ca03) float %9.1e CA IV Carbonic anhydrase IV observed dissociation constant Carbonic anhydrase IV observed dissociation constant M avg(1/ca04) float %9.1e CA VA Carbonic anhydrase VA observed dissociation constant Carbonic anhydrase VA observed dissociation constant M avg(1/ca05a) float %9.1e CA VB Carbonic anhydrase VB observed dissociation constant Carbonic anhydrase VB observed dissociation constant M avg(1/ca05b) float %9.1e CA VI Carbonic anhydrase VI observed dissociation constant Carbonic anhydrase VI observed dissociation constant M avg(1/ca06) float %9.1e CA VII Carbonic anhydrase VII observed dissociation constant Carbonic anhydrase VII observed dissociation constant M avg(1/ca07) float %9.1e CA IX Carbonic anhydrase IX observed dissociation constant Carbonic anhydrase IX observed dissociation constant M avg(1/ca09) float %9.1e CA XII Carbonic anhydrase XII observed dissociation constant Carbonic anhydrase XII observed dissociation constant M avg(1/ca12) float %9.1e CA XIII Carbonic anhydrase XIII observed dissociation constant Carbonic anhydrase XIII observed dissociation constant M avg(1/ca13) float %9.1e CA XIV Carbonic anhydrase XIV observed dissociation constant Carbonic anhydrase XIV observed dissociation constant M avg(1/ca14) float %9.1e Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(ept.revision_id) fk table FROM (`BVTS`.compound AS c JOIN (SELECT etsa.kb_obs AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, etsa.kb_obs AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, etsa.kb_obs AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, etsa.kb_obs AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, etsa.kb_obs AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, etsa.kb_obs AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, etsa.kb_obs AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, etsa.kb_obs AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, etsa.kb_obs AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, etsa.kb_obs AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, etsa.kb_obs AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, etsa.kb_obs AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0012') ept ON (c.name = ept.compound_name)) GROUP BY c.id , ept.temperature ORDER BY c.id name temperature %(name)s
<i>K</i><sub>d,int</sub>Intrinsic dissociation constants (calculated from FTSA and protonation data) Intrinsic dissociation constants (calculated from FTSA and protonation) for all carbonic anhydrase isoforms in one table. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I intrinsic dissociation constant Carbonic anhydrase I intrinsic dissociation constant M avg(1/ca01) float %9.1e CA II Carbonic anhydrase II intrinsic dissociation constant Carbonic anhydrase II intrinsic dissociation constant M avg(1/ca02) float %9.1e CA III Carbonic anhydrase III intrinsic dissociation constant Carbonic anhydrase III intrinsic dissociation constant M avg(1/ca03) float %9.1e CA IV Carbonic anhydrase IV intrinsic dissociation constant Carbonic anhydrase IV intrinsic dissociation constant M avg(1/ca04) float %9.1e CA VA Carbonic anhydrase VA intrinsic dissociation constant Carbonic anhydrase VA intrinsic dissociation constant M avg(1/ca05a) float %9.1e CA VB Carbonic anhydrase VB intrinsic dissociation constant Carbonic anhydrase VB intrinsic dissociation constant M avg(1/ca05b) float %9.1e CA VI Carbonic anhydrase VI intrinsic dissociation constant Carbonic anhydrase VI intrinsic dissociation constant M avg(1/ca06) float %9.1e CA VII Carbonic anhydrase VII intrinsic dissociation constant Carbonic anhydrase VII intrinsic dissociation constant M avg(1/ca07) float %9.1e CA IX Carbonic anhydrase IX intrinsic dissociation constant Carbonic anhydrase IX intrinsic dissociation constant M avg(1/ca09) float %9.1e CA XII Carbonic anhydrase XII intrinsic dissociation constant Carbonic anhydrase XII intrinsic dissociation constant M avg(1/ca12) float %9.1e CA XIII Carbonic anhydrase XIII intrinsic dissociation constant Carbonic anhydrase XIII intrinsic dissociation constant M avg(1/ca13) float %9.1e CA XIV Carbonic anhydrase XIV intrinsic dissociation constant Carbonic anhydrase XIV intrinsic dissociation constant M avg(1/ca14) float %9.1e Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(iptu.revision_id) fk table FROM (`BVTS`.compound AS c JOIN (SELECT kb_int AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, kb_int AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, kb_int AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, kb_int AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, kb_int AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, kb_int AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, kb_int AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, kb_int AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, kb_int AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, kb_int AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, kb_int AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, kb_int AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0012') AS iptu ON (c.id = iptu.compound_id)) GROUP BY c.id , iptu.temperature ORDER BY c.id name temperature %(name)s
Δ<i>G</i><sub>b,obs</sub>The observed Gibbs energy changes upon binding (from FTSA experiments) The observed Gibbs energy changes upon binding (from FTSA experiments) for all carbonic anhydrase isoforms. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I observed Gibbs energy change Carbonic anhydrase I observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca01) / 1000) -- in kJ/(mol*K) float %3.1f CA II Carbonic anhydrase II observed Gibbs energy change Carbonic anhydrase II observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca02) / 1000) -- in kJ/(mol*K) float %3.1f CA III Carbonic anhydrase III observed Gibbs energy change Carbonic anhydrase III observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca03) / 1000) -- in kJ/(mol*K) float %3.1f CA IV Carbonic anhydrase IV observed Gibbs energy change Carbonic anhydrase IV observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca04) / 1000) -- in kJ/(mol*K) float %3.1f CA VA Carbonic anhydrase VA observed Gibbs energy change Carbonic anhydrase VA observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca05a) / 1000) -- in kJ/(mol*K) float %3.1f CA VB Carbonic anhydrase VB observed Gibbs energy change Carbonic anhydrase VB observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca05b) / 1000) -- in kJ/(mol*K) float %3.1f CA VI Carbonic anhydrase VI observed Gibbs energy change Carbonic anhydrase VI observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca06) / 1000) -- in kJ/(mol*K) float %3.1f CA VII Carbonic anhydrase VII observed Gibbs energy change Carbonic anhydrase VII observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca07) / 1000) -- in kJ/(mol*K) float %3.1f CA IX Carbonic anhydrase IX observed Gibbs energy change Carbonic anhydrase IX observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca09) / 1000) -- in kJ/(mol*K) float %3.1f CA XII Carbonic anhydrase XII observed Gibbs energy change Carbonic anhydrase XII observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca12) / 1000) -- in kJ/(mol*K) float %3.1f CA XIII Carbonic anhydrase XIII observed Gibbs energy change Carbonic anhydrase XIII observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca13) / 1000) -- in kJ/(mol*K) float %3.1f CA XIV Carbonic anhydrase XIV observed Gibbs energy change Carbonic anhydrase XIV observed Gibbs energy change kJ/mol avg(-8.31446 * (ept.temperature + 273.15) * ln(ept.ca14) / 1000) -- in kJ/(mol*K) float %3.1f Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(ept.revision_id) fk table FROM (`BVTS`.compound AS c JOIN (SELECT etsa.kb_obs AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, etsa.kb_obs AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, etsa.kb_obs AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, etsa.kb_obs AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, etsa.kb_obs AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, etsa.kb_obs AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, etsa.kb_obs AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, etsa.kb_obs AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, etsa.kb_obs AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, etsa.kb_obs AS ca12, NULL AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, etsa.kb_obs AS ca13, NULL AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, etsa.kb_obs AS ca14, etsa.temperature AS temperature, etsa.compound_name AS compound_name, etsa.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS etsa WHERE etsa.public = 1 AND etsa.primary_group_label = 'PG-0012') ept ON (c.name = ept.compound_name)) GROUP BY c.id , ept.temperature ORDER BY c.id name temperature %(name)s
Δ<i>G</i><sub>b,int</sub>The intrinsic Gibbs energy changes upon binding (calculated from FTSA and protonation data) The intrinsic Gibbs energy changes upon protein-ligand binding (calculated from FTSA and protonation) for all carbonic anhydrase isoforms. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I intrinsic Gibbs energy change Carbonic anhydrase I intrinsic Gibbs energy change kJ/mol avg(ca01) float %3.1f CA II Carbonic anhydrase II intrinsic Gibbs energy change Carbonic anhydrase II intrinsic Gibbs energy change kJ/mol avg(ca02) float %3.1f CA III Carbonic anhydrase III intrinsic Gibbs energy change Carbonic anhydrase III intrinsic Gibbs energy change kJ/mol avg(ca03) float %3.1f CA IV Carbonic anhydrase IV intrinsic Gibbs energy change Carbonic anhydrase IV intrinsic Gibbs energy change kJ/mol avg(ca04) float %3.1f CA VA Carbonic anhydrase VA intrinsic Gibbs energy change Carbonic anhydrase VA intrinsic Gibbs energy change kJ/mol avg(ca05a) float %3.1f CA VB Carbonic anhydrase VB intrinsic Gibbs energy change Carbonic anhydrase VB intrinsic Gibbs energy change kJ/mol avg(ca05b) float %3.1f CA VI Carbonic anhydrase VI intrinsic Gibbs energy change Carbonic anhydrase VI intrinsic Gibbs energy change kJ/mol avg(ca06) float %3.1f CA VII Carbonic anhydrase VII intrinsic Gibbs energy change Carbonic anhydrase VII intrinsic Gibbs energy change kJ/mol avg(ca07) float %3.1f CA IX Carbonic anhydrase IX intrinsic Gibbs energy change Carbonic anhydrase IX intrinsic Gibbs energy change kJ/mol avg(ca09) float %3.1f CA XII Carbonic anhydrase XII intrinsic Gibbs energy change Carbonic anhydrase XII intrinsic Gibbs energy change kJ/mol avg(ca12) float %3.1f CA XIII Carbonic anhydrase XIII intrinsic Gibbs energy change Carbonic anhydrase XIII intrinsic Gibbs energy change kJ/mol avg(ca13) float %3.1f CA XIV Carbonic anhydrase XIV intrinsic Gibbs energy change Carbonic anhydrase XIV intrinsic Gibbs energy change kJ/mol avg(ca14) float %3.1f Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(iptu.revision_id) fk table FROM (`BVTS`.compound AS c JOIN (SELECT dbg_int AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, dbg_int AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, dbg_int AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, dbg_int AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, dbg_int AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, dbg_int AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, dbg_int AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, dbg_int AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, dbg_int AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, dbg_int AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, dbg_int AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, dbg_int AS ca14, temperature AS temperature, compound_id AS compound_id, ipt.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_tsa AS ipt JOIN `BVTS`.protein AS p ON p.id = ipt.protein_id WHERE ipt.public = 1 AND p.primary_group_label = 'PG-0012') AS iptu ON (c.id = iptu.compound_id)) GROUP BY c.id , iptu.temperature ORDER BY c.id name temperature %(name)s
Δ<i>H</i><sub>b,int</sub>The intrinsic binding enthalpy changes (calculated from ITC and protonation data) The intrinsic changes in enthalpy upon protein-ligand binding (calculated from ITC and protonation) for all carbonic anhydrase isoforms. Selection of columns performed by primary group stated in protein table. ID Compound ID Compound ID concat_ws('-', c.id, temperature) int unsigned id Cmpd name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula image file c.formula_file blob image <i>T</i> Temperature Temperature of the experiment °C temperature float %3.0f CA I Carbonic anhydrase I intrinsic enthalpy change Carbonic anhydrase I intrinsic enthalpy change kJ/mol avg(ca01) float %3.1f CA II Carbonic anhydrase II intrinsic enthalpy change Carbonic anhydrase II intrinsic enthalpy change kJ/mol avg(ca02) float %3.1f CA III Carbonic anhydrase III intrinsic enthalpy change Carbonic anhydrase III intrinsic enthalpy change kJ/mol avg(ca03) float %3.1f CA IV Carbonic anhydrase IV intrinsic enthalpy change Carbonic anhydrase IV intrinsic enthalpy change kJ/mol avg(ca04) float %3.1f CA VA Carbonic anhydrase VA intrinsic enthalpy change Carbonic anhydrase VA intrinsic enthalpy change kJ/mol avg(ca05a) float %3.1f CA VB Carbonic anhydrase VB intrinsic enthalpy change Carbonic anhydrase VB intrinsic enthalpy change kJ/mol avg(ca05b) float %3.1f CA VI Carbonic anhydrase VI intrinsic enthalpy change Carbonic anhydrase VI intrinsic enthalpy change kJ/mol avg(ca06) float %3.1f CA VII Carbonic anhydrase VII intrinsic enthalpy change Carbonic anhydrase VII intrinsic enthalpy change kJ/mol avg(ca07) float %3.1f CA IX Carbonic anhydrase IX intrinsic enthalpy change Carbonic anhydrase IX intrinsic enthalpy change kJ/mol avg(ca09) float %3.1f CA XII Carbonic anhydrase XII intrinsic enthalpy change Carbonic anhydrase XII intrinsic enthalpy change kJ/mol avg(ca12) float %3.1f CA XIII Carbonic anhydrase XIII intrinsic enthalpy change Carbonic anhydrase XIII intrinsic enthalpy change kJ/mol avg(ca13) float %3.1f CA XIV Carbonic anhydrase XIV intrinsic enthalpy change Carbonic anhydrase XIV intrinsic enthalpy change kJ/mol avg(ca14) float %3.1f Notes Notes text Cmpd ID Compound ID in main database Compound ID in main database compound id c.id int unsigned fk table DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. The latest revision ID from source tables or/and views revision id max(ipiu.revision_id) fk table FROM (`BVTS`.compound AS c JOIN (SELECT dbh_int AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0001' UNION SELECT NULL AS ca01, dbh_int AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0002' UNION SELECT NULL AS ca01, NULL AS ca02, dbh_int AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0003' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, dbh_int AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0004' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, dbh_int AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0005' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, dbh_int AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0006' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, dbh_int AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0007' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, dbh_int AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0008' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, dbh_int AS ca09, NULL AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0009' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, dbh_int AS ca12, NULL AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0010' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, dbh_int AS ca13, NULL AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0011' UNION SELECT NULL AS ca01, NULL AS ca02, NULL AS ca03, NULL AS ca04, NULL AS ca05a, NULL AS ca05b, NULL AS ca06, NULL AS ca07, NULL AS ca09, NULL AS ca12, NULL AS ca13, dbh_int AS ca14, temperature AS temperature, compound_id AS compound_id, ipi.revision_id AS revision_id FROM `BVTS`.intrinsic_parameters_itc AS ipi JOIN `BVTS`.protein AS p ON p.id = ipi.protein_id WHERE ipi.public = 1 AND p.primary_group_label = 'PG-0012') AS ipiu ON (c.id = ipiu.compound_id)) GROUP BY c.id , ipiu.temperature ORDER BY c.id name temperature %(name)s
All methods log<sub>10</sub>(<i>K</i><sub>d,obs</sub>) statisticsAll method experiments Kd,obs table log10 statisticsObserved binding constant from all available experiments using four instrumental methods. Experiment statistics represented in log10 scale. ID Compound ID Compound ID concat_ws('-',c.id, experu.label) varchar (128) id Compound ID Compound ID in main database Compound ID in main database c.id int unsigned Compound name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula c.formula_file blob image SMILES SMILES Simplified molecular-input line-entry system c.smiles varchar(512) Protein labels Protein labels group_concat(DISTINCT p.label ORDER BY p.label SEPARATOR ' ') Protein names Protein names group_concat(DISTINCT p.name ORDER BY p.name SEPARATOR ' ') Protein group Protein group name Protein group for database selection queries pg.name varchar(128) <i>T</i><sub>all</sub> Temperatures Temperatures of experiments °C GROUP_CONCAT(DISTINCT experu.temperature ORDER BY experu.temperature SEPARATOR ' ') varchar (128) <i>T</i><sub>avg</sub> Averaged temperature Averaged temperatures of experiments °C AVG(experu.temperature) %4.1f IDs TSA IDs of the TSA experiments IDs of the TSA experiments from experiment_tsa table group_concat(DISTINCT experu.id_tsa ORDER BY experu.id_tsa SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,obs,TSA</sub>) Averaged log10 of observed Kb value from the TSA experiment AVG(LOG10(experu.kd_obs_tsa)) %4.2f N<sub>TSA</sub> Number of the TSA experiments COUNT(DISTINCT experu.id_tsa) log<sub>10</sub>(min<sub>TSA</sub>) Minimal log10(Kd,obs,TSA) value MIN(LOG10(experu.kd_obs_tsa)) %4.2f log<sub>10</sub>(max<sub>TSA)</sub> Maximal log10(Kd,obs,TSA) value MAX(LOG10(experu.kd_obs_tsa)) %4.2f log<sub>10</sub>(σ<sub>TSA</sub>) Standard deviation of the log10(Kd,obs,TSA) value STD(LOG10(experu.kd_obs_tsa)) %4.2f Cmpd max conc TSA measurement Compound max concentration for TSA experiments Compound maximal (start) concentration for TSA experiments μM MAX(experu.cmpd_maxc_tsa) float %6d IDs ITC IDs of the ITC experiments IDs of the ITC experiments from experiment_itc table group_concat(DISTINCT experu.id_itc ORDER BY experu.id_itc SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,obs,ITC</sub>) Averaged log10 of observed Kb value from the ITC experiment AVG(LOG10(experu.kd_obs_itc)) %4.2f N<sub>ITC</sub> Number of the ITC experiments COUNT(DISTINCT experu.id_itc) log<sub>10</sub>(min<sub>ITC</sub>) Minimal log10(Kd,obs,ITC) value MIN(LOG10(experu.kd_obs_itc)) %4.2f log<sub>10</sub>(max<sub>ITC</sub>) Maximal log10(Kd,obs,ITC) value MAX(LOG10(experu.kd_obs_itc)) %4.2f log<sub>10</sub>(σ<sub>ITC</sub>) Standard deviation of the log10(Kd,obs,ITC) value STD(LOG10(experu.kd_obs_itc)) %4.2f IDs SFA IDs of the SFA experiment IDs of the SFA experiment from experiment_sfa table group_concat(DISTINCT experu.id_sfa ORDER BY experu.id_spr SEPARATOR ' ') text log<sub>10</sub>(IC50<sub>obs,SFA</sub>) Averaged log10 of observed IC50 value from the SFA experiment AVG(LOG10(experu.ic50)) %4.2f N<sub>SFA</sub> Number of the SFA experiments COUNT(DISTINCT experu.id_sfa) log<sub>10</sub>(min<sub>SFA</sub>) Minimal log10(Kd,obs,SFA) value MIN(LOG10(experu.ic50)) %4.2f log<sub>10</sub>(max<sub>SFA</sub>) Maximal log10(Kd,obs,SFA) value MAX(LOG10(experu.ic50)) %4.2f log<sub>10</sub>(σ<sub>SFA</sub>) Standard deviation of the log10(Kd,obs,SFA) value STD(LOG10(experu.ic50)) %4.2f Cmpd max conc SFA measurement Compound max concentration for SFA experiments Compound maximal (start) concentration for SFA experiments μM MAX(experu.cmpd_maxc_sfa) float %6d IDs SPR IDs of the SPR experiments IDs of the SPR experiments from experiment_spr table group_concat(DISTINCT experu.id_spr ORDER BY experu.id_spr SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>ed,obs,SPR</sub>) Averaged log10 of observed Ked value from the SPR experiment AVG(LOG10(experu.k_ed_obs)) %4.2f N<sub>SPR</sub> Number of the SPR experiments COUNT(DISTINCT experu.id_spr) log<sub>10</sub>(min<sub>SPR</sub>) Minimal log10(Ked,obs,SPR) value MIN(LOG10(experu.k_ed_obs)) %4.2f log<sub>10</sub>(max<sub>SPR</sub>) Maximal log10(Ked,obs,SPR) value MAX(LOG10(experu.k_ed_obs)) %4.2f log<sub>10</sub>(σ<sub>SPR</sub>) Standard deviation of the log10(Ked,obs,SPR) value STD(LOG10(experu.k_ed_obs)) %4.2f Cmpd max conc SPR measurement Compound max concentration for SPR experiments Compound maximal (start) concentration for SPR experiments μM MAX(experu.cmpd_maxc_spr) float %6d DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. MAX(experu.revision_id) FROM (SELECT exper.label AS label, exper.id AS id_tsa, 1 / exper.kb_obs AS kd_obs_tsa, exper.compound_max_concentration AS cmpd_maxc_tsa, NULL AS id_itc, NULL AS kd_obs_itc, NULL AS id_sfa, NULL AS ic50, NULL AS cmpd_maxc_sfa, NULL AS id_spr, NULL AS k_ed_obs, NULL AS cmpd_maxc_spr, exper.temperature AS temperature, exper.compound_id AS compound_id, exper.protein_label AS protein_label, exper.primary_group_label AS primary_group_label, exper.public AS public, exper.revision_id AS revision_id FROM `BVTS`.experiment_tsa_protein_compound_view AS exper WHERE `exper`.`public` = 1 UNION SELECT exper.label AS label, NULL AS id_tsa, NULL AS kd_obs_tsa, NULL AS cmpd_maxc_tsa, exper.id AS id_itc, 1 / exper.kb_obs AS kd_obs_itc, NULL AS id_sfa, NULL AS ic50, NULL AS cmpd_maxc_sfa, NULL AS id_spr, NULL AS k_ed_obs, NULL AS cmpd_maxc_spr, exper.temperature AS temperature, exper.compound_id AS compound_id, exper.protein_label AS protein_label, exper.primary_group_label AS primary_group_label, exper.public AS public, exper.revision_id AS revision_id FROM `BVTS`.experiment_itc_protein_compound_view AS exper WHERE `exper`.`public` = 1 UNION SELECT exper.label AS label, NULL AS id_tsa, NULL AS kd_obs_tsa, NULL AS cmpd_maxc_tsa, NULL AS id_itc, NULL AS kd_obs_itc, exper.id AS id_sfa, exper.ic50 / 1000000000 AS ic50, exper.compound_max_concentration AS cmpd_maxc_sfa, NULL AS id_spr, NULL AS k_ed_obs, NULL AS cmpd_maxc_spr, exper.temperature AS temperature, exper.compound_id AS compound_id, exper.protein_label AS protein_label, exper.primary_group_label AS primary_group_label, exper.public AS public, exper.revision_id AS revision_id FROM `BVTS`.experiment_sfa_protein_compound_view AS exper WHERE `exper`.`public` = 1 UNION SELECT exper.label AS label, NULL AS id_tsa, NULL AS kd_obs_tsa, NULL AS cmpd_maxc_tsa, NULL AS id_itc, NULL AS kd_obs_itc, NULL AS id_sfa, NULL AS ic50, NULL AS cmpd_maxc_sfa, exper.id AS id_spr, exper.k_ed_obs AS k_ed_obs, exper.compound_max_concentration AS cmpd_maxc_spr, exper.temperature AS temperature, exper.compound_id AS compound_id, exper.protein_label AS protein_label, exper.primary_group_label AS primary_group_label, exper.public AS public, exper.revision_id AS revision_id FROM `BVTS`.experiment_spr_protein_compound_view AS exper WHERE `exper`.`public` = 1) AS experu JOIN `BVTS`.compound AS c ON (c.id = experu.compound_id) LEFT JOIN `BVTS`.protein_group AS pg ON (pg.label = experu.primary_group_label) JOIN `BVTS`.protein AS p ON (p.label = experu.protein_label) GROUP BY compound_id , protein_group ORDER BY compound_id , protein_group name temperature %(name)s
All methods log<sub>10</sub>(<i>K</i><sub>d,int</sub>) statisticsAll method experiments Kd,int table log10 statisticsIntrinsic binding constant from all available experiments using four instrumental methods. Experiment statistics represented in log10 scale. ID Compound ID Compound ID concat_ws('-',c.id, experu.label) varchar (128) id Compound ID Compound ID in main database Compound ID in main database c.id int unsigned Compound name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula c.formula_file blob image SMILES SMILES Simplified molecular-input line-entry system c.smiles varchar(512) Protein labels Protein labels group_concat(DISTINCT p.label ORDER BY p.label SEPARATOR ' ') Protein names Protein names group_concat(DISTINCT p.name ORDER BY p.name SEPARATOR ' ') Protein group Protein group name Protein group for database selection queries pg.name varchar(128) <i>T</i><sub>all</sub> Temperatures Temperatures of experiments °C GROUP_CONCAT(DISTINCT experu.temperature ORDER BY experu.temperature SEPARATOR ' ') varchar (128) <i>T</i><sub>avg</sub> Averaged temperature Averaged temperatures of experiments °C AVG(experu.temperature) %4.1f IDs TSA IDs of the TSA experiments IDs of the TSA experiments from experiment_tsa table group_concat(DISTINCT experu.id_tsa ORDER BY experu.id_tsa SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,int,TSA</sub>) Averaged log10 of intrinsic Kd value from the TSA experiment AVG(LOG10(1 / (experu.kb_obs_tsa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f N<sub>TSA</sub> Number of the TSA experiments COUNT(DISTINCT experu.id_tsa) log<sub>10</sub>(min<sub>TSA</sub>) Minimal log10(Kd,int,TSA) value MIN(LOG10(1 / (experu.kb_obs_tsa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(max<sub>TSA)</sub> Maximal log10(Kd,int,TSA) value MAX(LOG10(1 / (experu.kb_obs_tsa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(σ<sub>TSA</sub>) Standard deviation of the log10(Kd,int,TSA) value STD(LOG10(1 / (experu.kb_obs_tsa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f Cmpd max conc TSA measurement Compound max concentration for TSA experiments Compound maximal (start) concentration for TSA experiments μM MAX(experu.cmpd_maxc_tsa) float %6d IDs ITC IDs of the ITC experiments IDs of the ITC experiments from experiment_itc table group_concat(DISTINCT experu.id_itc ORDER BY experu.id_itc SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,int,ITC</sub>) Averaged log10 of intrinsic Kd value from the ITC experiment AVG(LOG10(1 / (experu.kb_obs_itc * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f N<sub>ITC</sub> Number of the ITC experiments COUNT(DISTINCT experu.id_itc) log<sub>10</sub>(min<sub>ITC</sub>) Minimal log10(Kd,int,ITC) value MIN(LOG10(1 / (experu.kb_obs_itc * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(max<sub>ITC</sub>) Maximal log10(Kd,int,ITC) value MAX(LOG10(1 / (experu.kb_obs_itc * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(σ<sub>ITC</sub>) Standard deviation of the log10(Kd,int,ITC) value STD(LOG10(1 / (experu.kb_obs_itc * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f IDs SFA IDs of the SFA experiment IDs of the SFA experiment from experiment_sfa table group_concat(DISTINCT experu.id_sfa ORDER BY experu.id_spr SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,int,SFA</sub>) Averaged log10 of intrinsic Kd value from the SFA experiment AVG(LOG10(1 / (experu.kb_obs_sfa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f N<sub>SFA</sub> Number of the SFA experiments COUNT(DISTINCT experu.id_sfa) log<sub>10</sub>(min<sub>SFA</sub>) Minimal log10(Kd,int,SFA) value MIN(LOG10(1 / (experu.kb_obs_sfa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(max<sub>SFA</sub>) Maximal log10(Kd,int,SFA) value MAX(LOG10(1 / (experu.kb_obs_sfa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(σ<sub>SFA</sub>) Standard deviation of the log10(Kd,int,SFA) value STD(LOG10(1 / (experu.kb_obs_sfa * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f Cmpd max conc SFA measurement Compound max concentration for SFA experiments Compound maximal (start) concentration for SFA experiments μM MAX(experu.cmpd_maxc_sfa) float %6d IDs SPR IDs of the SPR experiments IDs of the SPR experiments from experiment_spr table group_concat(DISTINCT experu.id_spr ORDER BY experu.id_spr SEPARATOR ' ') text log<sub>10</sub>(<i>K</i><sub>d,int,SPR</sub>) Averaged log10 of intrinsic Kd value from the SPR experiment AVG(LOG10(1 / (experu.kb_obs_spr * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f N<sub>SPR</sub> Number of the SPR experiments COUNT(DISTINCT experu.id_spr) log<sub>10</sub>(min<sub>SPR</sub>) Minimal log10(Kd,int,SPR) value MIN(LOG10(1 / (experu.kb_obs_spr * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(max<sub>SPR</sub>) Maximal log10(Kd,int,SPR) value MAX(LOG10(1 / (experu.kb_obs_spr * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f log<sub>10</sub>(σ<sub>SPR</sub>) Standard deviation of the log10(Kd,int,SPR) value STD(LOG10(1 / (experu.kb_obs_spr * (1 + power(10, protcpka.pka - experu.ph)) * (1 + power(10, experu.ph - protppka.pka_zn))) )) %4.2f Cmpd max conc SPR measurement Compound max concentration for SPR experiments Compound maximal (start) concentration for SPR experiments μM MAX(experu.cmpd_maxc_spr) float %6d DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. MAX(experu.revision_id) FROM (((((((SELECT `exper`.`label` AS `label`, `exper`.`id` AS `id_tsa`, `exper`.`kb_obs` AS `kb_obs_tsa`, `exper`.`compound_max_concentration` AS `cmpd_maxc_tsa`, NULL AS `id_itc`, NULL AS `kb_obs_itc`, NULL AS `id_sfa`, NULL AS `kb_obs_sfa`, NULL AS `cmpd_maxc_sfa`, NULL AS `id_spr`, NULL AS `kb_obs_spr`, NULL AS `cmpd_maxc_spr`, `exper`.`temperature` AS `temperature`, `exper`.`ph` AS `ph`, `exper`.`compound_id` AS `compound_id`, `exper`.`protein_label` AS `protein_label`, `exper`.`primary_group_label` AS `primary_group_label`, `exper`.`public` AS `public`, `exper`.`revision_id` AS `revision_id` FROM `BVTS`.`experiment_tsa_protein_compound_view` `exper` WHERE `exper`.`public` = 1) UNION SELECT `exper`.`label` AS `label`, NULL AS `id_tsa`, NULL AS `kb_obs_tsa`, NULL AS `cmpd_maxc_tsa`, `exper`.`id` AS `id_itc`, `exper`.`kb_obs` AS `kb_obs_itc`, NULL AS `id_sfa`, NULL AS `kb_obs_sfa`, NULL AS `cmpd_maxc_sfa`, NULL AS `id_spr`, NULL AS `kb_obs_spr`, NULL AS `cmpd_maxc_spr`, `exper`.`temperature` AS `temperature`, `exper`.`ph` AS `ph`, `exper`.`compound_id` AS `compound_id`, `exper`.`protein_label` AS `protein_label`, `exper`.`primary_group_label` AS `primary_group_label`, `exper`.`public` AS `public`, `exper`.`revision_id` AS `revision_id` FROM `BVTS`.`experiment_itc_protein_compound_view` `exper` WHERE `exper`.`public` = 1 UNION SELECT `exper`.`label` AS `label`, NULL AS `id_tsa`, NULL AS `kb_obs_tsa`, NULL AS `cmpd_maxc_tsa`, NULL AS `id_itc`, NULL AS `kb_obs_itc`, `exper`.`id` AS `id_sfa`, 1 / (`exper`.`ic50` / 1000000000) AS `kb_obs_sfa`, `exper`.`compound_max_concentration` AS `cmpd_maxc_sfa`, NULL AS `id_spr`, NULL AS `kb_obs_spr`, NULL AS `cmpd_maxc_spr`, `exper`.`temperature` AS `temperature`, `exper`.`ph` AS `ph`, `exper`.`compound_id` AS `compound_id`, `exper`.`protein_label` AS `protein_label`, `exper`.`primary_group_label` AS `primary_group_label`, `exper`.`public` AS `public`, `exper`.`revision_id` AS `revision_id` FROM `BVTS`.`experiment_sfa_protein_compound_view` `exper` WHERE `exper`.`public` = 1 UNION SELECT `exper`.`label` AS `label`, NULL AS `id_tsa`, NULL AS `kb_obs_tsa`, NULL AS `cmpd_maxc_tsa`, NULL AS `id_itc`, NULL AS `kb_obs_itc`, NULL AS `id_sfa`, NULL AS `kb_obs_sfa`, NULL AS `cmpd_maxc_sfa`, `exper`.`id` AS `id_spr`, 1 / `exper`.`k_ed_obs` AS `kb_obs_spr`, `exper`.`compound_max_concentration` AS `cmpd_maxc_spr`, `exper`.`temperature` AS `temperature`, `exper`.`ph` AS `ph`, `exper`.`compound_id` AS `compound_id`, `exper`.`protein_label` AS `protein_label`, `exper`.`primary_group_label` AS `primary_group_label`, `exper`.`public` AS `public`, `exper`.`revision_id` AS `revision_id` FROM `BVTS`.`experiment_spr_protein_compound_view` `exper` WHERE `exper`.`public` = 1) `experu` JOIN `BVTS`.`compound` `c` ON (`c`.`id` = `experu`.`compound_id`)) LEFT JOIN `BVTS`.`protein_group` `pg` ON (`pg`.`label` = `experu`.`primary_group_label`)) JOIN `BVTS`.`protein` `p` ON (`p`.`label` = `experu`.`protein_label`)) JOIN `BVTS`.`best_compound_protonation_pka` `protcpka` ON ((`experu`.`compound_id` = `protcpka`.`compound_id`) AND ABS(`experu`.`temperature` - `protcpka`.`temperature`) < 3) JOIN `BVTS`.`best_protein_protonation_pka` `protppka` ON ((`experu`.`protein_label` = `protppka`.`protein_label`) AND ABS(`experu`.`temperature` - `protppka`.`temperature`) < 3))) GROUP BY `c`.`id` , `pg`.`name` ORDER BY `c`.`id` , `pg`.`name` name temperature %(name)s
Intrinsic enthalpy statisticsIntrinsic Gibbs energy and enthalpy statisticsIntrinsic enthalpy and Gibbs energy statistics fromm ITC experiments with additional Gibbs energy from TSA experiments. Used for enthalpy-entropy compensation plot. ID Compound ID Compound ID concat_ws('-',c.id, experu.label) varchar (128) id Compound ID Compound ID in main database Compound ID in main database c.id int unsigned Compound name Name of compound Name of compound c.name varchar(64) Structure Structural formula Structural formula c.formula_file blob image SMILES SMILES Simplified molecular-input line-entry system c.smiles varchar(512) Protein labels Protein labels group_concat(DISTINCT p.label ORDER BY p.label SEPARATOR ' ') Protein names Protein names group_concat(DISTINCT p.name ORDER BY p.name SEPARATOR ' ') Protein group Protein group name Protein group for database selection queries pg.name varchar(128) <i>T</i> Temperature Temperature of experiments °C GROUP_CONCAT(DISTINCT experu.temperature ORDER BY experu.temperature SEPARATOR ' ') %4.1f IDs TSA IDs of the TSA experiments IDs of the TSA experiments from experiment_tsa table group_concat(DISTINCT experu.id_tsa ORDER BY experu.id_tsa SEPARATOR ' ') text N<sub>TSA</sub> Number of the TSA experiments COUNT(DISTINCT experu.id_tsa) Δ<i>G</i><sub>int,TSA</sub> Intrinsic ΔGb value from TSA experiments kJ/mol AVG(experu.dbg_int_tsa) %3.1f min<sub>Δ<i>G</i><sub>int,TSA</sub></sub> Minimal intrinsic ΔGb value from TSA experiments kJ/mol MIN(experu.dbg_int_tsa) %3.1f max<sub>Δ<i>G</i><sub>int,TSA</sub></sub> Maximal intrinsic ΔGb value from TSA experiments kJ/mol MAX(experu.dbg_int_tsa) %3.1f σ<sub>Δ<i>G</i><sub>int,TSA</sub></sub> Standard deviation of intrinsic ΔGb value from TSA experiments kJ/mol STD(experu.dbg_int_tsa) %3.1f IDs ITC IDs of the ITC experiments IDs of the ITC experiments from experiment_itc table group_concat(DISTINCT experu.id_itc ORDER BY experu.id_itc SEPARATOR ' ') text N<sub>ITC</sub> Number of the ITC experiments COUNT(DISTINCT experu.id_itc) Δ<i>G</i><sub>int,ITC</sub> Intrinsic ΔGb value from ITC experiments kJ/mol AVG(experu.dbg_int_itc) %3.1f min<sub>Δ<i>G</i><sub>int,ITC</sub></sub> Minimal intrinsic ΔGb value from ITC experiments kJ/mol MIN(experu.dbg_int_itc) %3.1f max<sub>Δ<i>G</i><sub>int,ITC</sub></sub> Maximal intrinsic ΔGb value from ITC experiments kJ/mol MAX(experu.dbg_int_itc) %3.1f σ<sub>Δ<i>G</i><sub>int,ITC</sub></sub> Standard deviation of intrinsic ΔGb value from ITC experiments kJ/mol STD(experu.dbg_int_itc) %3.1f Δ<i>H</i><sub>int,ITC</sub> Intrinsic ΔHb value from ITC experiments kJ/mol AVG(experu.dbh_int_itc) %3.1f min<sub>Δ<i>H</i><sub>int,ITC</sub></sub> Minimal intrinsic ΔHb value from ITC experiments kJ/mol MIN(experu.dbh_int_itc) %3.1f max<sub>Δ<i>H</i><sub>int,ITC</sub></sub> Maximal intrinsic ΔHb value from ITC experiments kJ/mol MAX(experu.dbh_int_itc) %3.1f σ<sub>Δ<i>H</i><sub>int,ITC</sub></sub> Standard deviation of intrinsic ΔHb value from ITC experiments kJ/mol STD(experu.dbh_int_itc) %3.1f DB Revision Database revision (as recorded in the table 'revision') in which this row was inserted or updated. MAX(GREATEST(`experu`.`revision_id`, `c`.`revision_id`, `p`.`revision_id`, `pg`.`revision_id`)) FROM (SELECT `eitc`.`label` AS `label`, `etsa`.`id` AS `id_tsa`, - 8.31446 * (`etsa`.`temperature` + 273.15) * LN(`etsa`.`kb_obs` * (1 + POW(10, `protcpka`.`pka` - `etsa`.`ph`)) * (1 + POW(10, `etsa`.`ph` - `protppka`.`pka_zn`))) / 1000 AS `dbg_int_tsa`, `eitc`.`id` AS `id_itc`, - 8.31446 * (`eitc`.`temperature` + 273.15) * LN(`eitc`.`kb_obs` * (1 + POW(10, `protcpka`.`pka` - `eitc`.`ph`)) * (1 + POW(10, `eitc`.`ph` - `protppka`.`pka_zn`))) / 1000 AS `dbg_int_itc`, `eitc`.`dbh_obs` + (`protcdah`.`dah` - `protbuff`.`dah`) / (1 + POW(10, `eitc`.`ph` - `protcpka`.`pka`)) - (`protpdah`.`dah_zn` - `protbuff`.`dah`) / (1 + POW(10, `protppka`.`pka_zn` - `eitc`.`ph`)) AS `dbh_int_itc`, `eitc`.`temperature` AS `temperature`, `eitc`.`ph` AS `ph`, `eitc`.`compound_id` AS `compound_id`, `eitc`.`protein_label` AS `protein_label`, `eitc`.`primary_group_label` AS `primary_group_label`, (`eitc`.`public`) AND (`etsa`.`public`) AS `public`, GREATEST(`eitc`.`revision_id`, `etsa`.`revision_id`, `protcpka`.`revision_id`, `protppka`.`revision_id`, `protcdah`.`revision_id`, `protpdah`.`revision_id`, `protbuff`.`revision_id`) AS `revision_id` FROM `BVTS`.`experiment_itc_protein_compound_view` `eitc` JOIN `BVTS`.`best_compound_protonation_pka` `protcpka` ON (`eitc`.`compound_id` = `protcpka`.`compound_id`) AND (ABS(`eitc`.`temperature` - `protcpka`.`temperature`) < 3) JOIN `BVTS`.`best_protein_protonation_pka` `protppka` ON (`eitc`.`protein_label` = `protppka`.`protein_label`) AND (ABS(`eitc`.`temperature` - `protppka`.`temperature`) < 3) JOIN `BVTS`.`best_compound_protonation_dah` `protcdah` ON (`eitc`.`compound_id` = `protcdah`.`compound_id`) AND (ABS(`eitc`.`temperature` - `protcdah`.`temperature`) < 3) JOIN `BVTS`.`best_protein_protonation_dah` `protpdah` ON (`eitc`.`protein_label` = `protpdah`.`protein_label`) AND (ABS(`eitc`.`temperature` - `protpdah`.`temperature`) < 3) JOIN `BVTS`.`best_buffer_protonation` `protbuff` ON (`eitc`.`buffer_id` = `protbuff`.`buffer_id`) AND (ABS(`eitc`.`temperature` - `protbuff`.`temperature`) < 3) JOIN `BVTS`.`experiment_tsa_protein_compound_view` `etsa` ON ((`eitc`.`compound_id` = `etsa`.`compound_id`) AND (`eitc`.`primary_group_label` = `etsa`.`primary_group_label`) AND (ABS(`eitc`.`temperature` - `etsa`.`temperature`) < 3)) ) AS `experu` JOIN `BVTS`.`compound` `c` ON (`c`.`id` = `experu`.`compound_id`) LEFT JOIN `BVTS`.`protein_group` `pg` ON `pg`.`label` = `experu`.`primary_group_label` JOIN `BVTS`.`protein` `p` ON `p`.`label` = `experu`.`protein_label` WHERE `experu`.`public` = 1 GROUP BY `c`.`id` , `pg`.`name` , `experu`.`temperature` ORDER BY `c`.`id` , `pg`.`name` , `experu`.`temperature` name temperature %(name)s
VersionsVersions of Protein-Ligand Binding Database schemaVersions of Protein-Ligand Binding Database schema ID Version ID Version ID int unsigned id UUID Universally unique identifier Universally unique identifier of version. varchar(40) uuid Timestamp Timestamp of the version change (mandatory field) Timestamp of the version change (mandatory field) timestamp \d{4}-\d{2}-\d{2} \d{2}:\d{2}:\d{2} cdatetime Schema version Version of the database schema (mandatory field) Version of the database schema (mandatory field) varchar(512) Change Log Change descriptions in this version Change descriptions (CHANGELOG) inserted by automatic migration scripts or by a user performing manual migration text markdown DB Revision Last database revision (as recorded in the table 'revision') in which this row was inserted or updated. revision id revision_id fk table FROM `BVTS`.`version` uuid timestamp schema_version
RevisionsData revisions of Protein-Ligand Binding DatabaseData revisions of Protein-Ligand Binding Database ID Revision ID Revision ID int unsigned id UUID Universally unique identifier Universally unique identifier of version. varchar(40) uuid Timestamp Timestamp of the revision change (mandatory field) Timestamp of the version change (mandatory field) timestamp \d{4}-\d{2}-\d{2} \d{2}:\d{2}:\d{2} cdatetime User Revision author Shortened remote user name of the revision author SUBSTRING_INDEX(remote_user, '.', 1) varchar(128) Log Revision log message Revision log message text FROM `BVTS`.`revision` uuid timestamp %(timestamp).10s
Table statisticsRecords number in key tables of the `BVTS` databaseSingle-row database view with dynamically updated number of records in `compound`, `crystal_structure` and experiments tables ID The primary key of the table 0 varchar(255) id Compounds Number of compounds Number of the records in `compound` table MAX(stats.cmpds) N<sub>TSA</sub> Number of TSA experiments Number of the records in `experiment_tsa` table MAX(stats.etsa) unsigned int N<sub>ITC</sub> Number of ITC experiments Number of the records in `experiment_itc` table MAX(stats.eitc) unsigned int N<sub>SFA</sub> Number of SFA experiments Number of the records in `experiment_sfa` table MAX(stats.esfa) unsigned int N<sub>SPR</sub> Number of SPR experiments Number of the records in `experiment_spr` table MAX(stats.espr) unsigned int Crystal structures Number of crystal structures Number of the records in `crystal_structure` table MAX(stats.xstr) unsigned int Last revision Last revision ID The last `BVTS` database revision ID MAX(stats.last_rev) varchar(64) Last time Last revision time The `timestamp` field of the last revision MAX(stats.last_time) varchar(64) FROM (SELECT COUNT(label) AS cmpds, NULL AS etsa, NULL AS eitc, NULL AS esfa, NULL AS espr, NULL AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`compound` WHERE `BVTS`.`compound`.`public` = 1 UNION SELECT NULL AS cmpds, COUNT(label) AS etsa, NULL AS eitc, NULL AS esfa, NULL AS espr, NULL AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`experiment_tsa_protein_compound_view` WHERE `BVTS`.`experiment_tsa_protein_compound_view`.`public` = 1 UNION SELECT NULL AS cmpds, NULL AS etsa, COUNT(label) AS eitc, NULL AS esfa, NULL AS espr, NULL AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`experiment_itc_protein_compound_view` WHERE `BVTS`.`experiment_itc_protein_compound_view`.`public` = 1 UNION SELECT NULL AS cmpds, NULL AS etsa, NULL AS eitc, COUNT(label) AS esfa, NULL AS espr, NULL AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`experiment_sfa_protein_compound_view` WHERE `BVTS`.`experiment_sfa_protein_compound_view`.`public` = 1 UNION SELECT NULL AS cmpds, NULL AS etsa, NULL AS eitc, NULL AS esfa, COUNT(label) AS espr, NULL AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`experiment_spr_protein_compound_view` WHERE `BVTS`.`experiment_spr_protein_compound_view`.`public` = 1 UNION SELECT NULL AS cmpds, NULL AS etsa, NULL AS eitc, NULL AS esfa, NULL AS espr, COUNT(label) AS xstr, NULL as last_rev, NULL as last_time FROM `BVTS`.`crystal_structure` WHERE `BVTS`.`crystal_structure`.`public` = 1 UNION SELECT NULL AS cmpds, NULL AS etsa, NULL AS eitc, NULL AS esfa, NULL AS espr, NULL AS xstr, MAX(id) as last_rev, MAX(`timestamp`) as last_time FROM `BVTS`.`revision` ) AS stats GROUP BY id