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8dj3

Caspase-7 bound to novel allosteric inhibitor

Method: X-RAY DIFFRACTION Dmax: 65.8 Å Quality: EXCELLENT
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Caspase-7

Homo sapiens

UniProt P55210

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 2–303 Chain B； UniProt 2–303 Not recorded SE1 2-[(2-{[(3s,5s,7s)-adamantan-1-yl]sulfamoyl}phenyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；1.9 M sodium formate, 0.1 M sodium citrate, pH 5.0-5.7 Resolution 3.20 Å R-free 0.249

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 8DJ3 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1F1J CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO Deposited 2000-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30% PEG 4000, 0.1 M Na-citrate, 0.2 M ammonium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.263
1F1J CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO Deposited 2000-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Not recorded SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30% PEG 4000, 0.1 M Na-citrate, 0.2 M ammonium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.263
1F1J CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO Deposited 2000-05-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 8 PDB declaration: octameric
Chain A 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Chain B 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Not recorded SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30% PEG 4000, 0.1 M Na-citrate, 0.2 M ammonium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.263
1F1J CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO Deposited 2000-05-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Chain B 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Not recorded SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30% PEG 4000, 0.1 M Na-citrate, 0.2 M ammonium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.263
1F1J CRYSTAL STRUCTURE OF CASPASE-7 IN COMPLEX WITH ACETYL-ASP-GLU-VAL-ASP-CHO Deposited 2000-05-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Chain B 2–303（302 aa） Fragment：P20/P10 CATALYTIC DOMAIN
Not recorded SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；277 K；30% PEG 4000, 0.1 M Na-citrate, 0.2 M ammonium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.35 Å R-free 0.263
1GQF Crystal structure of human procaspase-7 Deposited 2001-11-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 47–303（257 aa）
Chain B 47–303（257 aa）
Mutation：C187A Mutation：C187A SO4 SULFATE ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.6；293 K；50 MM MES, PH 5.6, 10 MM MAGNESIUM CHLORIDE, 100 MM AMMONIUM SULFATE, 20% (W/V) PEG 8000
Resolution 2.90 Å R-free 0.285
1I4O CRYSTAL STRUCTURE OF THE XIAP/CASPASE-7 COMPLEX Deposited 2001-02-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 24–303（280 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.40 Å R-free 0.260
1I4O CRYSTAL STRUCTURE OF THE XIAP/CASPASE-7 COMPLEX Deposited 2001-02-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 24–303（280 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.40 Å R-free 0.260
1I4O CRYSTAL STRUCTURE OF THE XIAP/CASPASE-7 COMPLEX Deposited 2001-02-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 24–303（280 aa）
Chain B 24–303（280 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION mmCIF provides none of the parsed conditions Resolution 2.40 Å R-free 0.260
1I51 CRYSTAL STRUCTURE OF CASPASE-7 COMPLEXED WITH XIAP Deposited 2001-02-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 51–198（148 aa）
Chain B 199–303（105 aa）
Chain C 51–198（148 aa）
Chain D 199–303（105 aa）
Mutation：D169A Mutation：D169A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；ammonium sulfate, PEG4000, Tris, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.45 Å R-free 0.272
1K86 Crystal structure of caspase-7 Deposited 2001-10-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 51–303（253 aa）
Chain B 51–303（253 aa）
Mutation：C186A Mutation：C186A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；296 K；PEG 4000, sodium chloride, pH 7, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.60 Å R-free 0.257
1K88 Crystal structure of procaspase-7 Deposited 2001-10-23 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 51–303（253 aa） Fragment：procaspase-7
Chain B 51–303（253 aa） Fragment：procaspase-7
Mutation：C186A Mutation：C186A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；296 K；lithium sulfate, sodium chloride, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 296K
Resolution 2.70 Å R-free 0.253
1KMC Crystal Structure of the Caspase-7 / XIAP-BIR2 Complex Deposited 2001-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 1–303（303 aa）
Chain B 1–303（303 aa）
Mutation：C285A Mutation：C285A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.3；295 K；PEG 3000, Phosphate/citrate, NaCl, pH 4.3, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.90 Å R-free 0.275
1SHJ Caspase-7 in complex with DICA allosteric inhibitor Deposited 2004-02-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 50–303（254 aa）
Chain B 50–303（254 aa）
Mutation：D169A Mutation：D169A SO4 SULFATE ION × 3 NXN 2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；277 K；citrate, LiSO4, NaCl, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.287
1SHL CASPASE-7 IN COMPLEX WITH FICA ALLOSTERIC INHIBITOR Deposited 2004-02-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–199（143 aa）
Chain A 210–303（94 aa）
Chain B 57–199（143 aa）
Chain B 210–303（94 aa）
Mutation：D192A Mutation：D192A Mutation：D192A Mutation：D192A FXN 5-FLUORO-1H-INDOLE-2-CARBOXYLIC ACID-(2-MERCAPTO-ETHYL)-AMIDE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；277 K；citrate, lithium sulfate, sodium chloride, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.273
2QL5 Crystal Structure of caspase-7 with inhibitor AC-DMQD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.34 Å R-free 0.233
2QL7 Crystal Structure of Caspase-7 with inhibitor AC-IEPD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.40 Å R-free 0.237
2QL9 Crystal Structure of Caspase-7 with inhibitor AC-DQMD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.14 Å R-free 0.225
2QLB Crystal Structure of caspase-7 with inhibitor AC-ESMD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.25 Å R-free 0.223
2QLF Crystal Structure of Caspase-7 with inhibitor AC-DNLD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.80 Å R-free 0.229
2QLJ Crystal Structure of Caspase-7 with Inhibitor AC-WEHD-CHO Deposited 2007-07-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 7 PDB declaration: heptameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded CIT CITRIC ACID × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.7；298 K；14.5% PEG 3350, 0.3M diammonium hydrogen citrate, 10mM DTT, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.60 Å R-free 0.234
3EDR The crystal structure of caspase-7 in complex with Acetyl-LDESD-CHO Deposited 2008-09-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 24–196（173 aa） Fragment：P20 subunit (UNP residues 24 to 196)
Chain B 207–303（97 aa） Fragment：P10 subunit (UNP residues 207 to 303)
Chain C 24–196（173 aa） Fragment：P20 subunit (UNP residues 24 to 196)
Chain D 207–303（97 aa） Fragment：P10 subunit (UNP residues 207 to 303)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；2.1M Sodium Formate,0.1M Sodium Citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.45 Å R-free 0.248
3H1P Mature Caspase-7 I213A with DEVD-CHO inhibitor bound to active site Deposited 2009-04-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 50–303（254 aa）
Chain B 50–303（254 aa）
Mutation：I213A Mutation：I213A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277 K；14% PEG 3350, 300mM diammonium hydrogen citrate, 10mM guanidine hydrochloride, and 10mM DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.61 Å R-free 0.251
3IBC Crystal Structure of Caspase-7 incomplex with Acetyl-YVAD-CHO Deposited 2009-07-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；14.5% PEG 3350, 0.3 M diammonium hydrogen citrate, 10mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.75 Å R-free 0.242
3IBF Crystal structure of unliganded caspase-7 Deposited 2009-07-15 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 24–196（173 aa） Fragment：P20 subunit
Chain B 207–303（97 aa） Fragment：P10 subunit
Chain C 24–196（173 aa） Fragment：P20 subunit
Chain D 207–303（97 aa） Fragment：P10 subunit
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；298 K；2.1M Sodium formate, 0.1M Sodium citrate pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.50 Å R-free 0.235
3R5K A designed redox-controlled caspase-7 Deposited 2011-03-18 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 1–303（303 aa）
Chain B 1–303（303 aa）
Mutation：R210C C246S Mutation：R210C C246S FMT FORMIC ACID × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；2.1M Formate, 100mM Citrate, 1.25mM Cystamine, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.86 Å R-free 0.251
4FDL Crystal structure of Caspase-7 Deposited 2012-05-28 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 2–303（302 aa）
Chain B 2–303（302 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；0.1 M sodium citrate, pH 5.0-5.7, 1.9 M sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution 2.80 Å R-free 0.239
4FEA Crystal structure of CASPASE-7 in Complex with allosteric inhibitor Deposited 2012-05-29 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 57–303（247 aa） Fragment：P20/P10 catalytic domain (UNP residues 57-303)
Chain B 57–303（247 aa） Fragment：P20/P10 catalytic domain (UNP residues 57-303)
Not recorded 0TE chloro{methyl hydrogenato(3-)-kappa~2~N,S [pyridin-2-yl(pyridin-2(1H)-ylidene-kappaN)methyl]carbonodithiohydrazonate}copper × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；0.1 M sodium citrate, pH 5.0-5.7, 1.9 M sodium formate, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.79 Å R-free 0.286
4HQ0 Crystal Structure of mutant form of Caspase-7 Deposited 2012-10-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 47–303（257 aa） Fragment：UNP residues 47-303
Chain B 47–303（257 aa） Fragment：UNP residues 47-303
Mutation：D198A Mutation：D198A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；293 K；sodium acetate pH 4.6, sodium formate, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 3.00 Å R-free 0.267
4HQR Crystal Structure of mutant form of Caspase-7 Deposited 2012-10-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 47–303（257 aa） Fragment：UNP residues 47-303
Chain B 47–303（257 aa） Fragment：UNP residues 47-303
Mutation：D198A Mutation：D198A No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；sodium formate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.253
4JB8 Caspase-7 in Complex with DARPin C7_16 Deposited 2013-02-19 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 24–198（175 aa）
Chain B 207–303（97 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.3；293.15 K；0.2M MgCl2, 100mM Tris, 9% PEG 1000, 9% PEG 8000, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
Resolution 1.70 Å R-free 0.194
4JJ8 Caspase-3 specific unnatural amino acid peptides Deposited 2013-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 57–303（247 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；295 K；0.15M Sodium citrate pH 4.0, 2.0 M Sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.94 Å R-free 0.216
4JJ8 Caspase-3 specific unnatural amino acid peptides Deposited 2013-03-07 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 57–303（247 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4；295 K；0.15M Sodium citrate pH 4.0, 2.0 M Sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.94 Å R-free 0.216
4JR1 Human procaspase-7 bound to Ac-DEVD-CMK Deposited 2013-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 57–303（247 aa） Fragment：protease domain (UNP residues 57-303)
Chain B 57–303（247 aa） Fragment：protease domain (UNP residues 57-303)
Mutation：D198A Mutation：D198A CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；10 mM Tris, pH 8.0, 2 mM DTT, 50 mM sodium chloride, 200 mM ammonium formate, 20% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.15 Å R-free 0.227
4JR2 Human procaspase-7/caspase-7 heterodimer bound to Ac-DEVD-CMK Deposited 2013-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 57–303（247 aa） Fragment：protease domain (UNP residues 57-303)
Chain B 57–303（247 aa） Fragment：protease domain (UNP residues 57-303)
Mutation：D198A Mutation：D198A CL CHLORIDE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；291 K；10 mM Tris, pH 8.0, 2 mM DTT, 50 mM sodium chloride, 200 mM sodium/potassium phosphate, 100 mM Bis-Tris propane, pH 6.5, 20% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.65 Å R-free 0.197
4LSZ Caspase-7 in Complex with DARPin D7.18 Deposited 2013-07-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 24–198（175 aa） Fragment：Caspase-7 subunit p20, UNP residues 24-198
Chain B 207–303（97 aa） Fragment：Caspase-7 subunit p10, UNP residues 207-303
Chain C 24–198（175 aa） Fragment：Caspase-7 subunit p20, UNP residues 24-198
Chain D 207–303（97 aa） Fragment：Caspase-7 subunit p10, UNP residues 207-303
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293.15 K；0.8M Sodium Formate, 100mM Tris, 13% PEG 4000, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
Resolution 2.26 Å R-free 0.208
4ZVO Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D substitutions bound to VEID inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–198（198 aa） Fragment：UNP residues 34-231
Chain B 199–303（105 aa） Fragment：UNP residues 232-336
Chain C 1–198（198 aa） Fragment：UNP residues 34-231
Chain D 199–303（105 aa） Fragment：UNP residues 232-336
Mutation：Y230V, W232Y, S234V, Q276D Mutation：Y230V, W232Y, S234V, Q276D No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；277 K；300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl
Resolution 2.85 Å R-free 0.251
4ZVP Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to DEVD inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa） Fragment：UNP residues 34-231
Chain B 232–336（105 aa） Fragment：UNP residues 232-336
Chain C 34–231（198 aa） Fragment：UNP residues 34-231
Chain D 232–336（105 aa） Fragment：UNP residues 232-336
Mutation：Y230V/W232M/Q276C Mutation：Y230V/W232M/Q276C No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl, 20% glycerol
Resolution 2.50 Å R-free 0.224
4ZVQ Caspase-7 Variant 2 (V2) with reprogrammed substrate specificity due to Y230V/W232M/Q276C substitutions bound to VEID inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa） Fragment：UNP residues 34-231
Chain B 232–336（105 aa） Fragment：UNP residues 232-336
Chain C 34–231（198 aa） Fragment：UNP residues 34-231
Chain D 232–336（105 aa） Fragment：UNP residues 232-336
Mutation：Y230V/W232M/Q276C Mutation：Y230V/W232M/Q276C No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl, 20% glycerol
Resolution 2.50 Å R-free 0.208
4ZVR Caspase-7 Variant 4 (V4) with reprogrammed substrate specificity due to Y230V/W232Y/S234V/Q276D substitutions bound to DEVD inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–198（198 aa） Fragment：UNP residues 34-231
Chain B 199–303（105 aa） Fragment：UNP residues 232-336
Chain C 1–198（198 aa） Fragment：UNP residues 34-231
Chain D 199–303（105 aa） Fragment：UNP residues 232-336
Mutation：Y230V,W232Y,S234V,Q276D Mutation：Y230V,W232Y,S234V,Q276D No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；277 K；300 mM diammonium citrate, 14% PEG 3350, 10 mM GuHCl, 20% glycerol
Resolution 2.30 Å R-free 0.224
4ZVS Caspase-7 Variant 1 (V1) with reprogrammed substrate specificity due to Y230A/W232M/S234N substitutions, bound to DEVD inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–198（198 aa） Fragment：UNP residues 34-231
Chain B 199–303（105 aa） Fragment：UNP residues 232-336
Chain C 1–198（198 aa） Fragment：UNP residues 34-231
Chain D 199–303（105 aa） Fragment：UNP residues 232-336
Mutation：Y230A, W232M, S234N Mutation：Y230A, W232M, S234N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277.15 K；300 mM Diammonium Hydrogren Citrate, 14% PEG 3350, 10 mM Guanidinium Chloride, 10 mM Dithiotheritol
Resolution 2.50 Å R-free 0.239
4ZVT Caspase-7 Variant 1 (V1) with reprogrammed substrate specificity due to Y230A/W232M/S234N substitutions, bound to VEID inhibitor. Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–198（198 aa） Fragment：UNP residues 34-231
Chain B 199–303（105 aa） Fragment：UNP residues 232-336
Chain C 1–198（198 aa） Fragment：UNP residues 34-231
Chain D 199–303（105 aa） Fragment：UNP residues 232-336
Mutation：Y230A, W232M, S234N Mutation：Y230A, W232M, S234N No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277.15 K；300 mM Diammonium Hydrogen Citrate, 14% PEG 3350, 10 mM Guanidinium Chloride, 10 mM Dithiotheritol
Resolution 2.85 Å R-free 0.234
4ZVU Caspase-7 wild-type bound to the caspase-6 cognate tetrapeptide inhibitor Ac-VEID-cho Deposited 2015-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 1–198（198 aa） Fragment：UNP residues 34-231
Chain B 199–303（105 aa） Fragment：UNP residues 232-336
Chain C 1–198（198 aa） Fragment：UNP residues 34-231
Chain D 199–303（105 aa） Fragment：UNP residues 232-336
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.6；277.15 K；300 mM Diammonium Hydrogen Citrate, 14% PEG 3350, 10 mM Guanidinium Chloride, 10 mM Dithiotheritol
Resolution 2.60 Å R-free 0.252
5IC6 Crystal structure of caspase-7 DEVE peptide complex Deposited 2016-02-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain A 1–198（198 aa）
Chain B 199–303（105 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.2 M ammonium fluoride, 0.1 M sodium acetate pH 4.6, 20% (w/v) PEG 10000
Resolution 2.70 Å R-free 0.241
5IC6 Crystal structure of caspase-7 DEVE peptide complex Deposited 2016-02-22 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 1–198（198 aa）
Chain D 199–303（105 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 4.6；298 K；0.2 M ammonium fluoride, 0.1 M sodium acetate pH 4.6, 20% (w/v) PEG 10000
Resolution 2.70 Å R-free 0.241
5K20 Caspase-7 S239E Phosphomimetic Deposited 2016-05-18 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 34–231（198 aa）
Chain B 232–336（105 aa）
Chain C 34–231（198 aa）
Chain D 232–336（105 aa）
Mutation：S272E Mutation：S272E FMT FORMIC ACID × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；293 K；2.1 M Sodium Formate 100 mM Sodium Citrate
Resolution 2.20 Å R-free 0.228
5V6U Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-[(2-acetylphenyl)sulfanyl]benzoic acid Deposited 2017-03-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 34–336（303 aa） Fragment：UNP residues 34-336
Chain B 34–336（303 aa） Fragment：UNP residues 34-336
Not recorded 8YM 2-[(2-acetylphenyl)sulfanyl]benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；295 K；1.9 M sodium formate, 0.1 M sodium citrate, pH 5.7
Resolution 2.80 Å R-free 0.245
5V6Z Crystal structure of human caspase-7 soaked with allosteric inhibitor 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid Deposited 2017-03-17 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 34–336（303 aa） Fragment：UNP residues 34-336
Chain B 34–336（303 aa） Fragment：UNP residues 34-336
Not recorded 8YJ 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.7；295 K；1.9 M sodium formate, 0.1 M sodium citrate, pH 5.0-5.7
Resolution 2.60 Å R-free 0.249
6CL1 Caspase-7 in complex with Ac-DW3-KE Deposited 2018-03-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa）
Chain B 232–336（105 aa）
Chain C 34–231（198 aa）
Chain D 232–336（105 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；1:1 dilution with 0.15 M sodium citrate, 1.6 M sodium formate, pH 5.0
Resolution 2.65 Å R-free 0.243
6CL2 Caspase-7 in complex with Ac-ATS009-KE Deposited 2018-03-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa）
Chain B 232–336（105 aa）
Chain C 34–231（198 aa）
Chain D 232–336（105 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5；295 K；1:1 dilution with 0.15 M sodium citrate, 1.6 M sodium formate, pH 5.0.
Resolution 2.35 Å R-free 0.236
6X8J Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct Deposited 2020-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa） Fragment：p20 (UNP residues 34-231)
Chain B 34–231（198 aa） Fragment：p20 (UNP residues 34-231)
Chain C 232–336（105 aa） Fragment：p11 (UNP residues 232-336)
Chain D 232–336（105 aa） Fragment：p11 (UNP residues 232-336)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；295 K；1:1 protein : 0.15 M sodium citrate, 1.4 M sodium formate
Resolution 2.60 Å R-free 0.211
6X8L Caspase-7 in complex with elongated ketomethylene inhibitor Deposited 2020-06-01 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain A 34–231（198 aa） Fragment：p20 (UNP residues 34-231)
Chain B 34–231（198 aa） Fragment：p20 (UNP residues 34-231)
Chain C 232–336（105 aa） Fragment：p11 (UNP residues 232-336)
Chain D 232–336（105 aa） Fragment：p11 (UNP residues 232-336)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.6；295 K；1:1 protein : 0.15 M sodium citrate, 1.45 M sodium formate
Resolution 2.45 Å R-free 0.215
7WZS Crystal structure of Chromobacterium violaceum effector CopC in complex with host calmodulin and caspase-7 Deposited 2022-02-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain B 24–303（280 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；291 K；100 mM Bis-Tris propane pH 7.5, 1.5 M lithium sulfate
Resolution 3.60 Å R-free 0.314
8DGZ Caspase-7 bound to substrate mimic and allosteric inhibitor Deposited 2022-06-24 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 2–303（302 aa）
Chain B 2–303（302 aa）
Not recorded 8YJ 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}benzoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；295 K；0.1 M sodium citrate and 2.1 M sodium formate
Resolution 2.80 Å R-free 0.254

46 other PDB entries and 54 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name CASP7_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 4–305； UniProt 2–303 Author chain B； PDBConstruct 4–305； UniProt 2–303

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 8dj3

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 8dj3
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2. Structure Basics 2. Structure Basics

Entry ID entry_id8dj3
Deposition date deposition_date2022-06-29
Structure title titleCaspase-7 bound to novel allosteric inhibitor
Keywords keywordsallostery, inhibitor, ternary, APOPTOSIS-APOPTOSIS INHIBITOR complex; APOPTOSIS/APOPTOSIS INHIBITOR
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier22.33 Å
Radius of gyration Rg (electron density) rg_electron20.97 Å
Forward intensity I(0) i032909600.00
Molecular weight molecular_weight43942.0 kDa
Excluded volume excluded_volume54737 ų
Envelope volume envelope_volume62911 ų
Hydration-shell volume shell_volume24671 ų
Envelope diameter envelope_diameter67.3 Å
Shell Rg shell_rg27.97 Å
Envelope Rg envelope_rg21.01 Å
Shape Rg shape_rg20.98 Å
Total Rg total_rg21.77 Å
Total atoms total_atoms5901
Residues n_residues411
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax65.8 Å
Rg (real space) rg_real22.20 Å
Rg uncertainty (real space) rg_real_error0.35 Å
I(0) (real space) i0_real3.2910e+07
I(0) uncertainty (real space) i0_real_error4.0950e+05
Rg (reciprocal space) rg_reciprocal22.23 Å
I(0) (reciprocal space) i0_reciprocal32910000.0000
Solution quality estimate total_estimate0.9157
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary28.9 Å
Skewness Skewness skewness0.121
Kurtosis Kurtosis kurtosis-0.565
Angular range angular_range— – 0.3550 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha6474000.0000
Real-space data points n_real_points67
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.972; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.992
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (3)

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8. Citations (1)

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9. Files and Curves (10)