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1kmc

Crystal Structure of the Caspase-7 / XIAP-BIR2 Complex

Method: X-RAY DIFFRACTION Dmax: 70.1 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 heterocomplex Heteromer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 1–303 Chain B； UniProt 1–303 Mutation：C285A X-LINKED INHIBITOR OF APOPTOSIS PROTEIN × 2 （P98170） 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

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 1KMC 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 oligomeric state 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 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 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 mutation/modification 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 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 oligomeric state 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 oligomeric state 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
1SHJ Caspase-7 in complex with DICA allosteric inhibitor Deposited 2004-02-25 Different construct Different mutation/modification Different oligomeric state 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 oligomeric state 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 construct Different mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 oligomeric state 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 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state 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 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 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 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 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 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 construct Different mutation/modification 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
8DJ3 Caspase-7 bound to novel allosteric inhibitor Deposited 2022-06-29 Different construct Different mutation/modification Different oligomeric state 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 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

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 1–303； UniProt 1–303 Author chain B； PDBConstruct 1–303； UniProt 1–303

X-LINKED INHIBITOR OF APOPTOSIS PROTEIN

Homo sapiens

UniProt P98170

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 heterocomplex Heteromer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain C； UniProt 124–242 Chain D； UniProt 124–242 Fragment：XIAP-BIR2 Caspase-7 × 2 （P55210） 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

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 1KMC Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
1C9Q AVERAGE NMR SOLUTION STRUCTURE OF THE BIR-2 DOMAIN OF XIAP Deposited 1999-08-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 124–240（117 aa） Fragment：BIR-2 DOMAIN (RESIDUES 124-240) OF HUMAN XIAP
Mutation：C202A, C213G ZN ZINC ION × 1 SOLUTION NMR
NMR measurement conditions pH 7.5；298 K；Ionic strength (raw mmCIF value) 0.0；Pressure 1
NMR sample composition 0.6 MM XIAP U-15N,13C; 50 MM TRIS, 300MM NACL
Resolution not provided
1F9X AVERAGE NMR SOLUTION STRUCTURE OF THE BIR-3 DOMAIN OF XIAP Deposited 2000-07-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：RESIDUES 241-356
Not recorded ZN ZINC ION × 1 SOLUTION NMR
NMR measurement conditions pH 7.2；303 K；Ionic strength (raw mmCIF value) 300 mM KCl；Pressure 1
NMR sample composition 1.7 mM XIAP(residues 241-356)U-15N; 1.7 mM XIAP(residues 241-356)U-15N, 13C; | 50 mM bis-Tris-d12 (pH=7.2), 300 mM KCl, 50 uM Zinc Acetate, 1 mM DTT; 95% H2O, 5% D2O
Resolution not provided
1G3F NMR STRUCTURE OF A 9 RESIDUE PEPTIDE FROM SMAC/DIABLO COMPLEXED TO THE BIR3 DOMAIN OF XIAP Deposited 2000-10-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：RESIDUES 241-356
Not recorded ZN ZINC ION × 1 SOLUTION NMR
NMR measurement conditions pH 7.2；300 K；Pressure 1
NMR sample composition 1 mM protein/peptide complex, 120 mM NaCl, 1mM DTT, 10mM phosphate | 90% h20, 10% d20
Resolution not provided
1G73 CRYSTAL STRUCTURE OF SMAC BOUND TO XIAP-BIR3 DOMAIN Deposited 2000-11-08 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 238–358（121 aa） Fragment：BIR3 DOMAIN (RESIDUES 238-358)
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；297 K；100 mM Citrate, pH5.5 5% PEG4000 10% Isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.00 Å R-free 0.268
1G73 CRYSTAL STRUCTURE OF SMAC BOUND TO XIAP-BIR3 DOMAIN Deposited 2000-11-08 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 D 238–358（121 aa） Fragment：BIR3 DOMAIN (RESIDUES 238-358)
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.5；297 K；100 mM Citrate, pH5.5 5% PEG4000 10% Isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 297K
Resolution 2.00 Å R-free 0.268
1I3O CRYSTAL STRUCTURE OF THE COMPLEX OF XIAP-BIR2 AND CASPASE 3 Deposited 2001-02-15 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 E 124–240（117 aa） Fragment：XIAP-BIR2
Chain F 124–240（117 aa） Fragment：XIAP-BIR2
Mutation：C202A, C213G Mutation：C202A, C213G ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.2；295 K；sodium formate, sodium acetate, pH 5.2, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.70 Å R-free 0.278
1I4O CRYSTAL STRUCTURE OF THE XIAP/CASPASE-7 COMPLEX Deposited 2001-02-22 Different construct Different mutation/modification Different oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain C 120–260（141 aa） Fragment：RESIDUES 120-260
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 experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 120–260（141 aa） Fragment：RESIDUES 120-260
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 experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 120–260（141 aa） Fragment：RESIDUES 120-260
Chain D 120–260（141 aa） Fragment：RESIDUES 120-260
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 oligomeric state Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric
Chain E 124–240（117 aa） Fragment：XIAP-BIR2
Chain F 124–240（117 aa） Fragment：XIAP-BIR2
Not recorded 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
1NW9 STRUCTURE OF CASPASE-9 IN AN INHIBITORY COMPLEX WITH XIAP-BIR3 Deposited 2003-02-05 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 253–350（98 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；Tris, potassium phosphate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.40 Å R-free 0.235
1TFQ NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP Deposited 2004-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：BIR3 of XIAP: RESIDUES 241-356
Not recorded ZN ZINC ION × 1 998 N-METHYLALANYL-3-METHYLVALYL-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE × 1 SOLUTION NMR
NMR measurement conditions pH 7.2；303 K；Ionic strength (raw mmCIF value) 20mM Tris；Pressure ambient
NMR sample composition U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT, 20mM phosphate buffer, 120mM NaCl, 90%H2O, 10%D20 | 90%H2O, 10%D20
NMR sample composition U-15N,13C 0.8mM Bir3, 20mM Tris, 2mMDTT, 20mM phosphate buffer, 120mM NaCl, 100%D2O | 100% D2O
Resolution not provided
1TFT NMR Structure of an Antagonists of the XIAP-Caspase-9 Interaction Complexed to the BIR3 domain of XIAP Deposited 2004-05-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：BIR3 of XIAP: RESIDUES 241-356
Not recorded ZN ZINC ION × 1 997 1-[3,3-DIMETHYL-2-(2-METHYLAMINO-PROPIONYLAMINO)-BUTYRYL]-4-PHENOXY-PYRROLIDINE-2-CARBOXYLIC ACID(1,2,3,4-TETRAHYDRO-NAPHTHALEN-1-YL)-AMIDE × 1 SOLUTION NMR
NMR measurement conditions pH 7.2；303 K；Ionic strength (raw mmCIF value) 20mM Tris；Pressure ambient
NMR sample composition U-15N, 0.8mM Bir3,20mM Tris, 2mMDTT | 90%H2O,10%D20
NMR sample composition U-15N,13C 0.8mM Bir3,20mM Tris, 2mMDTT | 100% D2O
Resolution not provided
2ECG Solution structure of the ring domain of the Baculoviral IAP repeat-containing protein 4 from Homo sapiens Deposited 2007-02-13 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 430–497（68 aa） Fragment：RING domain
Not recorded ZN ZINC ION × 2 SOLUTION NMR
NMR measurement conditions pH 7；296 K；Ionic strength (raw mmCIF value) 120；Pressure ambient
NMR sample composition 1.14mM RING domain U-13C, 15N; 20mM d-Tris-HCl(pH7.0); 100mM NaCl; 1mM d-DTT; 0.02% NaN3; 0.05mM ZNCl2; 1.0mM IDA; 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
2JK7 XIAP BIR3 bound to a Smac Mimetic Deposited 2008-08-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：BIR3, RESIDUES 241-356
Not recorded BI6 (3S,6S,7Z,10AS)-N-(DIPHENYLMETHYL)-6-{[(2S)-2-(METHYLIDENEAMINO)BUTANOYL]AMINO}-5-OXO-1,2,3,5,6,9,10,10A-OCTAHYDROPYRROLO[1,2-A]AZOCINE-3-CARBOXAMIDE × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；20% POLYETHYLENE GLYCOL 8000 0.2M MGCL2 0.1M TRIS, PH 8.5
Resolution 2.82 Å R-free 0.276
2KNA Solution structure of UBA domain of XIAP Deposited 2009-08-20 Different construct Different mutation/modification Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 357–449（93 aa） Fragment：UBA domain, residues in UNP 357-449
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 6.7；298 K；Ionic strength (raw mmCIF value) 100；Pressure ambient
NMR sample composition 20mM Bis-TRIS-1, 100mM sodium chloride-2, 5mM DTT-3, 1mM PMSF-4, 0.5mM [U-99% 13C; U-99% 15N] UBA-5, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
2OPY Smac mimic bound to BIR3-XIAP Deposited 2007-01-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–354（106 aa）
Not recorded ZN ZINC ION × 2 CO9 1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL-4-YL}CARBONYL)-L-PROLYL-L-TRYPTOPHAN × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1 M HEPES, 4.3 M NaCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 2.80 Å R-free 0.235
2OPZ AVPF bound to BIR3-XIAP Deposited 2007-01-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 249–357（109 aa）
Chain C 249–357（109 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M MES, 1.6M magnesium sulfate heptahydrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.277
2OPZ AVPF bound to BIR3-XIAP Deposited 2007-01-30 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 249–357（109 aa）
Chain D 249–357（109 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；277 K；0.1M MES, 1.6M magnesium sulfate heptahydrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Resolution 3.00 Å R-free 0.277
2POI Crystal structure of XIAP BIR1 domain (I222 form) Deposited 2007-04-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 10–99（90 aa） Fragment：BIR1 domain
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；295 K；1.5M NaCl, 10% methanol, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 1.80 Å R-free 0.213
2POP The Crystal Structure of TAB1 and BIR1 complex Deposited 2007-04-27 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain B 10–100（91 aa） Fragment：BIR1 domain residues 10-100
Chain D 10–100（91 aa） Fragment：BIR1 domain residues 10-100
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.6；295 K；8.5% PEG8000, 4% ethylene glycol, 100mM Hepes, pH 7.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 3.10 Å R-free 0.254
2QRA Crystal structure of XIAP BIR1 domain (P21 form) Deposited 2007-07-27 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 10–99（90 aa） Fragment：BIR1 domain
Chain D 10–99（90 aa） Fragment：BIR1 domain
Not recorded ZN ZINC ION × 2 EOH ETHANOL × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；15% ethanol, 100mM sodium citrate, 200mM Li2SO4, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.50 Å R-free 0.253
2QRA Crystal structure of XIAP BIR1 domain (P21 form) Deposited 2007-07-27 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 10–99（90 aa） Fragment：BIR1 domain
Chain B 10–99（90 aa） Fragment：BIR1 domain
Not recorded ZN ZINC ION × 2 EOH ETHANOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；295 K；15% ethanol, 100mM sodium citrate, 200mM Li2SO4, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Resolution 2.50 Å R-free 0.253
2VSL Crystal Structure of XIAP BIR3 with a Bivalent Smac Mimetic Deposited 2008-04-24 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 250–345（96 aa） Fragment：BIR3 DOMAIN, RESIDUES 250-345
Not recorded 15P POLYETHYLENE GLYCOL (N=34) × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.5；1.4 M NACL, 5% PEG 6000, pH 7.5
Resolution 2.10 Å R-free 0.226
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 3 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CLX Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions pH 8.3；293 K；15% PEG 8000, pH 8.3, VAPOR DIFFUSION, temperature 293K, pH 8.30
Resolution 2.70 Å R-free 0.306
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Chain F 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 10 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 11 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 12 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain G 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 13 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain H 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 14 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain I 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 15 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain J 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Chain J 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Chain H 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Chain I 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 241–356（116 aa） Fragment：UNP residues 241-356
Chain G 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM2 Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 Deposited 2008-03-20 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 9 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X23 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.5；293 K；12% PEG 10K, 10% glycerol, 0.1M NaCl, pH 8.5, VAPOR DIFFUSION, temperature 293K
Resolution 2.50 Å R-free 0.264
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3CM7 Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 Deposited 2008-03-21 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 1 X22 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 8.4；293 K；15% PEG 8000, pH 8.4, VAPOR DIFFUSION, temperature 293K
Resolution 3.10 Å R-free 0.300
3EYL Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound Deposited 2008-10-21 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：UNP residues 241-356
Chain B 241–356（116 aa） Fragment：UNP residues 241-356
Not recorded ZN ZINC ION × 2 SMK (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 5.5；293 K；Mg formate, pH 5.5, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.239
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain G 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain H 241–356（116 aa） Fragment：BIR3 domain, UNP residues 241-356
Not recorded ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
Resolution 3.00 Å R-free 0.311
3HL5 Crystal structure of XIAP BIR3 with CS3 Deposited 2009-05-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 256–346（91 aa） Fragment：BIR3, UNP residues 256-346
Not recorded ZN ZINC ION × 1 9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；drops contain 2 uL protein and 2 uL well solutions. protein solution: 4 mg/mL in 20 mM Tris pH 8.3, 200mM NaL. 2 mM CS3. well solution: 3.5 M Na Formate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 1.80 Å R-free 0.209
3HL5 Crystal structure of XIAP BIR3 with CS3 Deposited 2009-05-26 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 256–346（91 aa） Fragment：BIR3, UNP residues 256-346
Not recorded ZN ZINC ION × 1 9JZ (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7；294 K；drops contain 2 uL protein and 2 uL well solutions. protein solution: 4 mg/mL in 20 mM Tris pH 8.3, 200mM NaL. 2 mM CS3. well solution: 3.5 M Na Formate pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Resolution 1.80 Å R-free 0.209
3UW4 Crystal structure of cIAP1 BIR3 bound to GDC0152 Deposited 2011-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 338–348（11 aa） Fragment：BIR3 residues 266-354
Mutation：C292S, R332G ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8.6；292 K；Protein Solution (4mg/mL cIAP with 1 mM GDC-0152, 50 mM HEPES pH 7.2, 300 mM NaCl, 0.2 mM TCEP) was mixed with equal volumes of resevoir solution (0.1 M Tris-HCl pH 8.6, 0.5 M Magnesium Formate)., VAPOR DIFFUSION, HANGING DROP, temperature 292K
Resolution 1.79 Å R-free 0.221
3UW5 Crystal structure of the BIR domain of MLIAP bound to GDC0152 Deposited 2011-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 336–348（13 aa） Fragment：BIR domain 63-179
Mutation：S150G ZN ZINC ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；292 K；Protein at 25 mg/mL in 10 mM MES was mixed with peptide (AVPW)n a 1:2 protein/peptide ratio. The MLIAP peptide complex was mixed with crystallization well solution (100 mM Bis tris(hydroxymethyl)aminomethane (tris), pH 6; 200 mM lithium sulfate; 20 25% (w/v) poly(ethylene glycol) 3350) in a ratio of 1 uL of protein complex to 1 uL of well solution, VAPOR DIFFUSION, temperature 292K
Resolution 1.71 Å R-free 0.166
3UW5 Crystal structure of the BIR domain of MLIAP bound to GDC0152 Deposited 2011-11-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 336–348（13 aa） Fragment：BIR domain 63-179
Mutation：S150G ZN ZINC ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；pH 6；292 K；Protein at 25 mg/mL in 10 mM MES was mixed with peptide (AVPW)n a 1:2 protein/peptide ratio. The MLIAP peptide complex was mixed with crystallization well solution (100 mM Bis tris(hydroxymethyl)aminomethane (tris), pH 6; 200 mM lithium sulfate; 20 25% (w/v) poly(ethylene glycol) 3350) in a ratio of 1 uL of protein complex to 1 uL of well solution, VAPOR DIFFUSION, temperature 292K
Resolution 1.71 Å R-free 0.166
4EC4 XIAP-BIR3 in complex with a potent divalent Smac mimetic Deposited 2012-03-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Chain F 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Not recorded ZN ZINC ION × 2 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；30% PEG400, 0.2 M sodium citrate, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.30 Å R-free 0.276
4EC4 XIAP-BIR3 in complex with a potent divalent Smac mimetic Deposited 2012-03-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Chain G 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Not recorded ZN ZINC ION × 2 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] × 1 2PE NONAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；30% PEG400, 0.2 M sodium citrate, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.30 Å R-free 0.276
4EC4 XIAP-BIR3 in complex with a potent divalent Smac mimetic Deposited 2012-03-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Chain J 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Not recorded ZN ZINC ION × 2 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；30% PEG400, 0.2 M sodium citrate, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.30 Å R-free 0.276
4EC4 XIAP-BIR3 in complex with a potent divalent Smac mimetic Deposited 2012-03-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Chain K 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Not recorded ZN ZINC ION × 2 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] × 1 P33 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；30% PEG400, 0.2 M sodium citrate, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.30 Å R-free 0.276
4EC4 XIAP-BIR3 in complex with a potent divalent Smac mimetic Deposited 2012-03-26 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain E 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Chain L 241–356（116 aa） Fragment：BIR3 domain (UNP residues 241-356)
Not recorded ZN ZINC ION × 2 0O6 (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide] × 1 2PE NONAETHYLENE GLYCOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；30% PEG400, 0.2 M sodium citrate, 0.1 M Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.30 Å R-free 0.276
4HY0 Crystal structure of XIAP BIR3 with T3256336 Deposited 2012-11-12 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 238–357（120 aa）
Chain B 238–357（120 aa）
Not recorded ZN ZINC ION × 4 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；18.5% PEG 4000, 0.08M Tris_base, 0.02M Tris Cl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.84 Å R-free 0.262
4HY0 Crystal structure of XIAP BIR3 with T3256336 Deposited 2012-11-12 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 238–357（120 aa）
Chain H 238–357（120 aa）
Not recorded ZN ZINC ION × 2 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；18.5% PEG 4000, 0.08M Tris_base, 0.02M Tris Cl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.84 Å R-free 0.262
4HY0 Crystal structure of XIAP BIR3 with T3256336 Deposited 2012-11-12 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain D 238–357（120 aa）
Chain E 238–357（120 aa）
Not recorded ZN ZINC ION × 4 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；18.5% PEG 4000, 0.08M Tris_base, 0.02M Tris Cl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.84 Å R-free 0.262
4HY0 Crystal structure of XIAP BIR3 with T3256336 Deposited 2012-11-12 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain F 238–357（120 aa）
Chain G 238–357（120 aa）
Not recorded ZN ZINC ION × 4 1AQ (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；293 K；18.5% PEG 4000, 0.08M Tris_base, 0.02M Tris Cl, pH 7.6, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.84 Å R-free 0.262
4IC2 Crystal structure of the XIAP RING domain Deposited 2012-12-09 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 429–497（69 aa） Fragment：RING DOMAIN, UNP residues 429-497
Chain B 429–497（69 aa） Fragment：RING DOMAIN, UNP residues 429-497
Not recorded ZN ZINC ION × 4 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；100mM Tris-HCl, 20% MME PEG2000, 10mM NiCl2, 1mM TCEP, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 2.20 Å R-free 0.237
4IC3 Crystal structure of the F495L mutant XIAP RING domain Deposited 2012-12-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 429–497（69 aa） Fragment：RING DOMAIN, UNP residues 429-497
Chain B 429–497（69 aa） Fragment：RING DOMAIN, UNP residues 429-497
Mutation：F495L Mutation：F495L ZN ZINC ION × 4 NI NICKEL (II) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；291 K；100mM Tris-HCl, 20% MME PEG2000, 10mM NiCl2, 1mM TCEP, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.78 Å R-free 0.222
4J3Y Crystal structure of XIAP-BIR2 domain Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G Mutation：C202A, C213G ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.45 Å R-free 0.203
4J44 Crystal structure of XIAP-BIR2 domain with AIAV bound Deposited 2013-02-06 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 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.30 Å R-free 0.193
4J44 Crystal structure of XIAP-BIR2 domain with AIAV bound Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.30 Å R-free 0.193
4J45 Crystal structure of XIAP-BIR2 domain with ATAA bound Deposited 2013-02-06 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 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.48 Å R-free 0.216
4J45 Crystal structure of XIAP-BIR2 domain with ATAA bound Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.48 Å R-free 0.216
4J46 Crystal structure of XIAP-BIR2 domain with AVPI bound Deposited 2013-02-06 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 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.42 Å R-free 0.199
4J46 Crystal structure of XIAP-BIR2 domain with AVPI bound Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.42 Å R-free 0.199
4J47 Crystal structure of XIAP-BIR2 domain with SVPI bound Deposited 2013-02-06 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 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.35 Å R-free 0.194
4J47 Crystal structure of XIAP-BIR2 domain with SVPI bound Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.35 Å R-free 0.194
4J48 Crystal structure of XIAP-BIR2 domain with AMRV bound Deposited 2013-02-06 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 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 SO4 SULFATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.10 Å R-free 0.253
4J48 Crystal structure of XIAP-BIR2 domain with AMRV bound Deposited 2013-02-06 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-BIR2 RESIDUES 152-236
Mutation：C202A, C213G ZN ZINC ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.7-1.9 M ammonium sulfate, 125 mM bis-tris propane, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 2.10 Å R-free 0.253
4KJU Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. Deposited 2013-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 152–236（85 aa） Fragment：XIAP-Bir2 (unp residues 152-236)
Mutation：C202A, C213G ZN ZINC ION × 1 1RH N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.60 Å R-free 0.213
4KJU Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. Deposited 2013-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-Bir2 (unp residues 152-236)
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.60 Å R-free 0.213
4KJV Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. Deposited 2013-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 152–236（85 aa） Fragment：XIAP-Bir2 (unp residues 152-236)
Mutation：C202A, C213G ZN ZINC ION × 1 1RK 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.70 Å R-free 0.238
4KJV Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. Deposited 2013-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 152–236（85 aa） Fragment：XIAP-Bir2 (unp residues 152-236)
Mutation：C202A, C213G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；292 K；1.5 M ammonium sulfate, 125 mM Bis-tris-propane , pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.70 Å R-free 0.238
4KMP Structure of XIAP-BIR3 and inhibitor Deposited 2013-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 256–348（93 aa） Fragment：BIR3 domain, UNP residues 256-348
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；291 K；0.1M Bis-tri pH5.8, 2M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.95 Å R-free 0.219
4KMP Structure of XIAP-BIR3 and inhibitor Deposited 2013-05-08 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 256–348（93 aa） Fragment：BIR3 domain, UNP residues 256-348
Not recorded ZN ZINC ION × 1 GT6 (2S,2'S)-N,N'-[(6,6'-difluoro-1H,1'H-2,2'-biindole-3,3'-diyl)bis{methanediyl[(2R,4S)-4-hydroxypyrrolidine-2,1-diyl][(2S)-1-oxobutane-1,2-diyl]}]bis[2-(methylamino)propanamide] × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5.8；291 K；0.1M Bis-tri pH5.8, 2M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.95 Å R-free 0.219
4MTZ Structure of XIAP-BIR1 in complex with NF023 Deposited 2013-09-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 10–99（90 aa） Fragment：UNP residues 10-99
Chain C 10–99（90 aa） Fragment：UNP residues 10-99
Not recorded ZN ZINC ION × 2 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9；293 K；10% PEG 20000, 0.1 M BICINE, pH 9.0 and 2% (v/v) 1,4-Dioxane, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.242
4MTZ Structure of XIAP-BIR1 in complex with NF023 Deposited 2013-09-20 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 10–99（90 aa） Fragment：UNP residues 10-99
Chain D 10–99（90 aa） Fragment：UNP residues 10-99
Not recorded ZN ZINC ION × 2 SO4 SULFATE ION × 1 0BU 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions pH 9；293 K；10% PEG 20000, 0.1 M BICINE, pH 9.0 and 2% (v/v) 1,4-Dioxane, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.10 Å R-free 0.242
4OXC Crystal structure of XIAP BIR1 domain Deposited 2014-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 10–99（90 aa） Fragment：BIR1 DOMAIN (UNP residues 10-99)
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions LIQUID DIFFUSION；pH 8.5；293 K；PEG 4000, Sodium Acetate
Resolution 2.90 Å R-free 0.251
4OXC Crystal structure of XIAP BIR1 domain Deposited 2014-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 10–99（90 aa） Fragment：BIR1 DOMAIN (UNP residues 10-99)
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions LIQUID DIFFUSION；pH 8.5；293 K；PEG 4000, Sodium Acetate
Resolution 2.90 Å R-free 0.251
4OXC Crystal structure of XIAP BIR1 domain Deposited 2014-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 10–99（90 aa） Fragment：BIR1 DOMAIN (UNP residues 10-99)
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions LIQUID DIFFUSION；pH 8.5；293 K；PEG 4000, Sodium Acetate
Resolution 2.90 Å R-free 0.251
4OXC Crystal structure of XIAP BIR1 domain Deposited 2014-02-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 10–99（90 aa） Fragment：BIR1 DOMAIN (UNP residues 10-99)
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions LIQUID DIFFUSION；pH 8.5；293 K；PEG 4000, Sodium Acetate
Resolution 2.90 Å R-free 0.251
4WVS Crystal structure of XIAP-BIR2 domain complexed with (S)-3-(4-methoxyphenyl)-2-((S)-2-((S)-1-((S)-2-((S)-2-(methylamino)propanamido)pent-4-ynoyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)propanoic acid Deposited 2014-11-07 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 156–231（76 aa） Fragment：UNP residues 156-231
Mutation：C202A, C213G ZN ZINC ION × 1 SO4 SULFATE ION × 3 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；Crystals were grown in 0.98 M Ammonium Sulfate and 0.1 M Ammonium Formate. Single crystals grew after streak seeding
Resolution 2.09 Å R-free 0.232
4WVT Crystal structure of XIAP-BIR2 domain complexed with ligand bound Deposited 2014-11-07 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 156–231（76 aa）
Mutation：C202A, C231G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；.98 M Ammonium Sulfate and .1M Ammonium Formate. Single crystals formed after streak seeding.
Resolution 1.96 Å R-free 0.230
4WVT Crystal structure of XIAP-BIR2 domain complexed with ligand bound Deposited 2014-11-07 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 156–231（76 aa）
Mutation：C202A, C231G ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；.98 M Ammonium Sulfate and .1M Ammonium Formate. Single crystals formed after streak seeding.
Resolution 1.96 Å R-free 0.230
4WVU CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND Deposited 2014-11-07 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 156–231（76 aa）
Mutation：C202A, C213G ZN ZINC ION × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；291 K；.98 M AMMONIUM SULFATE and .1 M AMMONIUM FORMATE. Grew single crystals after streak seeding.
Resolution 2.02 Å R-free 0.178
5C0K Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 3 Deposited 2015-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：residues 249-354
Not recorded ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 2 4WK (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；3.9M NaCl, 0.1M HEPES/NaOH pH=7.5
Resolution 2.20 Å R-free 0.224
5C0L Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 2 Deposited 2015-06-12 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 245–354（110 aa） Fragment：residues 245-354
Not recorded ZN ZINC ION × 1 4WJ 4-(4-bromo-1H-pyrazol-1-yl)piperidinium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；3.9M NaCl, 0.1M HEPES/NaOHpH=7.5
Resolution 2.60 Å R-free 0.232
5C3H Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 1 Deposited 2015-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：residues 249-354
Not recorded ZN ZINC ION × 1 4XE 4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.65 Å R-free 0.249
5C3K Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 4 Deposited 2015-06-17 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：residues 249-354
Not recorded ZN ZINC ION × 1 4XF (2S)-1-[(6-aminopyridin-2-yl)amino]-1-oxopropan-2-aminium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.02 Å R-free 0.260
5C7A Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 7 Deposited 2015-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：UNP residues 249-354
Not recorded ZN ZINC ION × 1 4YE (2R)-4-[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCL
Resolution 2.36 Å R-free 0.264
5C7B Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 5 Deposited 2015-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：UNP residues 249-354
Not recorded ZN ZINC ION × 1 4YD (2R)-2-methyl-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.68 Å R-free 0.265
5C7C Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18 Deposited 2015-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：residues 249-354
Not recorded ZN ZINC ION × 1 4YC (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.32 Å R-free 0.286
5C7D Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 17 Deposited 2015-06-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：UNP residues 249-354
Not recorded ZN ZINC ION × 1 4YF (2R)-4-[2-(6-chloro-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.25 Å R-free 0.251
5C83 Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 21 Deposited 2015-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：UNP residues 249-354
Not recorded ZN ZINC ION × 1 4YN (2R,5R)-4-[2-(6-benzyl-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.33 Å R-free 0.273
5C84 Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 20 Deposited 2015-06-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa） Fragment：UNP residues 249-354
Not recorded ZN ZINC ION × 1 4YL (2R,5R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazin-1-ium × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；277 K；0.1M Hepes-NaOH 7.5, 3.9M NaCl
Resolution 2.36 Å R-free 0.259
5M6E Small Molecule inhibitors of IAP Deposited 2016-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa）
Mutation：deletion 1-248, deletion 355-497, insertion 240 MGSSHHHHHHSSGLVPRGSH ZN ZINC ION × 1 NA SODIUM ION × 1 DMS DIMETHYL SULFOXIDE × 1 7HT 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；3.2M NaCl, 0.1M HEPES/NaOHpH=8
Resolution 2.32 Å R-free 0.239
5M6F Small Molecule inhibitors of IAP Deposited 2016-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa）
Mutation：Deletion 1-248, deletion 355-497, inserion 240 MGSSHHHHHHSSGLVPRGSH ZN ZINC ION × 1 NA SODIUM ION × 1 7HU 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-2-(methoxymethyl)-5-methyl-piperazin-4-ium-1-yl]ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M HEPES/NaOHpH=8, 3.3M NaCl,
Resolution 2.39 Å R-free 0.261
5M6H Small Molecule inhibitors of IAP Deposited 2016-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa）
Mutation：Deletion 1-248,deletion 355-497, insertion 240 MGSSHHHHHHSSGLVPRGSH ZN ZINC ION × 1 NA SODIUM ION × 1 7J6 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；0.1M HEPES/NaOH pH8, 3.3M NaCl
Resolution 2.50 Å R-free 0.264
5M6L Small Molecule inhibitors of IAP Deposited 2016-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa）
Not recorded ZN ZINC ION × 1 NA SODIUM ION × 1 7H9 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；3.3M NaCl .1M pH=8 HEPES/NaOH
Resolution 2.61 Å R-free 0.263
5M6M Small Molecule inhibitors of IAP Deposited 2016-10-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 249–354（106 aa）
Not recorded ZN ZINC ION × 1 NA SODIUM ION × 1 7H8 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；277 K；3.3M NaCl .1M pH=8 HEPES/NaOH
Resolution 2.37 Å R-free 0.233
5O6T BIRC4 RING in complex with dimeric ubiquitin variant Deposited 2017-06-07 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 434–497（64 aa）
Chain B 434–497（64 aa）
Not recorded ZN ZINC ION × 4 EDO 1,2-ETHANEDIOL × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.6；291 K；0.1 M NaHEPES pH 7.5, 1.4 M tri-Na citrate
Resolution 1.57 Å R-free 0.183
5OQW XIAP in complex with small molecule Deposited 2017-08-14 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 249–354（106 aa）
Chain B 249–354（106 aa）
Not recorded ZN ZINC ION × 2 NA SODIUM ION × 1 A4E 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；0.1M HEPES/NaOHpH=8, 2.9M NaCl
Resolution 2.31 Å R-free 0.246
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain E 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain F 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain G 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain H 241–356（116 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
Resolution 2.70 Å R-free 0.284
6GJW Structure of XIAP-BIR1 domain in complex with an NF023 analog Deposited 2018-05-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 10–99（90 aa）
Chain D 10–99（90 aa）
Not recorded ZN ZINC ION × 2 F2H 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；8% PEG 8000, 0.1 M Tris pH 8.5
Resolution 1.90 Å R-free 0.289
6GJW Structure of XIAP-BIR1 domain in complex with an NF023 analog Deposited 2018-05-17 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 10–99（90 aa）
Chain C 10–99（90 aa）
Not recorded ZN ZINC ION × 2 F2H 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；8% PEG 8000, 0.1 M Tris pH 8.5
Resolution 1.90 Å R-free 0.289
6H6Q Fragment Derived XIAP inhibitor Deposited 2018-07-30 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 245–354（110 aa）
Chain B 245–354（110 aa）
Not recorded ZN ZINC ION × 2 FUK 2-[(2~{R},5~{R})-2-[[(3~{R},5~{R})-3,5-dimethylmorpholin-4-yl]methyl]-5-methyl-piperazin-1-yl]-1-[6-[(~{S})-(4-fluorophenyl)-oxidanyl-methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]ethanone × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；3M NaCl .1M pH=8 HEPES/NaOH
Resolution 2.63 Å R-free 0.275
6H6R Fragment Derived XIAP inhibitor Deposited 2018-07-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 245–354（110 aa）
Not recorded ZN ZINC ION × 1 NA SODIUM ION × 1 FUE 2-[[(2~{R},5~{R})-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-2-yl]methyl]-3~{H}-isoindol-1-one × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；3.1M NaCl .1M pH=8 HEPES/NaOH
Resolution 2.03 Å R-free 0.243
6QCI Structure of XIAP-BIR1 V86E mutant Deposited 2018-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 10–99（90 aa）
Mutation：V86E ZN ZINC ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris, pH 8.0, 0.2 M lithium sulphate, PEG 4000
Resolution 2.30 Å R-free 0.303
6QCI Structure of XIAP-BIR1 V86E mutant Deposited 2018-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 10–99（90 aa）
Mutation：V86E ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris, pH 8.0, 0.2 M lithium sulphate, PEG 4000
Resolution 2.30 Å R-free 0.303
6QCI Structure of XIAP-BIR1 V86E mutant Deposited 2018-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 10–99（90 aa）
Mutation：V86E ZN ZINC ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris, pH 8.0, 0.2 M lithium sulphate, PEG 4000
Resolution 2.30 Å R-free 0.303
6QCI Structure of XIAP-BIR1 V86E mutant Deposited 2018-12-28 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 10–99（90 aa）
Mutation：V86E ZN ZINC ION × 1 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；0.1 M Tris, pH 8.0, 0.2 M lithium sulphate, PEG 4000
Resolution 2.30 Å R-free 0.303
8AZA Structure of RIP2K dimer bound to the XIAP BIR2 domain Deposited 2022-09-05 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 154–240（87 aa）
Not recorded ZN ZINC ION × 1 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.15 Å
8GH7 142D6 bound to BIR3-XIAP Deposited 2023-03-09 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 253–347（95 aa）
Not recorded ZN ZINC ION × 1 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5, 35% isopropanol and 18% PEG 4000
Resolution 1.75 Å R-free 0.209
8GH7 142D6 bound to BIR3-XIAP Deposited 2023-03-09 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 253–347（95 aa）
Not recorded ZN ZINC ION × 1 7PE 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；0.1 M HEPES pH 7.5, 35% isopropanol and 18% PEG 4000
Resolution 1.75 Å R-free 0.209
8W59 Crystal structure of the RING domain of human XIAP treated with arsenic trioxide Deposited 2023-08-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 434–496（63 aa） Fragment：RING domain
Chain B 434–496（63 aa） Fragment：RING domain
Not recorded ZN ZINC ION × 4 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；32% PEG 3350, 25% glycerol, 1 mM TCEP, 100mM Tri-HCl, pH 7.4, 3 mM arsenic trioxide
Resolution 1.34 Å R-free 0.234
8W5A Crystal structure of the RING domain of human XIAP Deposited 2023-08-25 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 434–497（64 aa） Fragment：RING domain
Chain B 434–497（64 aa） Fragment：RING domain
Not recorded ZN ZINC ION × 4 CA CALCIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；1 mM TCEP, 30-32% PEG 3350, 100 mM Tris-HCl, pH 7.4
Resolution 1.65 Å R-free 0.248
9N1R Crystal structure of XIAP-BIR3 with ALP2 series SMAC mimetic ligand Deposited 2025-01-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 246–354（109 aa） Fragment：residues 246-354
Not recorded ZN ZINC ION × 1 A1BUO N-{(5M)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-N~2~-methyl-L-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.05 - 0.2 M HEPES pH 8.0 and 3.0 - 3.4 M NaCl
Resolution 2.80 Å R-free 0.211
9N1R Crystal structure of XIAP-BIR3 with ALP2 series SMAC mimetic ligand Deposited 2025-01-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 246–354（109 aa） Fragment：residues 246-354
Not recorded ZN ZINC ION × 1 A1BUO N-{(5M)-5-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-N~2~-methyl-L-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.05 - 0.2 M HEPES pH 8.0 and 3.0 - 3.4 M NaCl
Resolution 2.80 Å R-free 0.211
9N21 Crystal structure of XIAP-BIR3 with ALP1 series SMAC mimetic ligand Deposited 2025-01-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 246–354（109 aa）
Not recorded ZN ZINC ION × 1 A1BVB N~2~-methyl-N-{6-[(1,3-thiazol-5-yl)ethynyl]pyridin-2-yl}-L-alaninamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.05-0.2 M HEPES, pH 8.0, 3.0-3.4 M sodium chloride
Resolution 2.74 Å R-free 0.219

73 other PDB entries and 144 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name BIRC4_HUMAN
Isoform —
PDB entities 2
Chains and sequence ranges Author chain C； PDBConstruct 1–119； UniProt 124–242 Author chain D； PDBConstruct 1–119； UniProt 124–242

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 1kmc

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 1kmc
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2. Structure Basics 2. Structure Basics

Entry ID entry_id1kmc
Deposition date deposition_date2001-12-14
Structure title titleCrystal Structure of the Caspase-7 / XIAP-BIR2 Complex
Keywords keywordsCOMPLEX, IAP, CASPASE, APOPTOSIS, BIR, APOPTOSIS-HYDROLASE COMPLEX; APOPTOSIS/HYDROLASE
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_guinier23.78 Å
Radius of gyration Rg (electron density) rg_electron22.45 Å
Forward intensity I(0) i054216500.00
Molecular weight molecular_weight57226.0 kDa
Excluded volume excluded_volume71469 ų
Envelope volume envelope_volume82458 ų
Hydration-shell volume shell_volume29408 ų
Envelope diameter envelope_diameter71.9 Å
Shell Rg shell_rg30.39 Å
Envelope Rg envelope_rg22.67 Å
Shape Rg shape_rg22.46 Å
Total Rg total_rg23.31 Å
Total atoms total_atoms4022
Residues n_residues474
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 dmax70.1 Å
Rg (real space) rg_real23.59 Å
Rg uncertainty (real space) rg_real_error0.30 Å
I(0) (real space) i0_real5.4220e+07
I(0) uncertainty (real space) i0_real_error6.4510e+05
Rg (reciprocal space) rg_reciprocal23.64 Å
I(0) (reciprocal space) i0_reciprocal54220000.0000
Solution quality estimate total_estimate0.9122
Solution quality rating solution_quality EXCELLENT a EXCELLENT solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary30.7 Å
Skewness Skewness skewness0.057
Kurtosis Kurtosis kurtosis-0.605
Angular range angular_range— – 0.3350 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha11250000.0000
Real-space data points n_real_points65
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.962; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; Smooth: 0.985
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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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7. Fold Classification (SCOP + CATH) 6 domains

SCOP 2.08 (4 domains)

Domain ID domain_idd1kmca_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.17 — Caspase-like
Superfamily Superfamily superfamilyc.17.1 — Caspase-like
Family Family familyc.17.1.1 — Caspase catalytic domain
Domain ID domain_idd1kmcb_
Class classc — Alpha and beta proteins (a/b)
Fold Fold foldc.17 — Caspase-like
Superfamily Superfamily superfamilyc.17.1 — Caspase-like
Family Family familyc.17.1.1 — Caspase catalytic domain
Domain ID domain_idd1kmcc_
Class classj — Peptides
Fold Fold foldj.125 — IAP fragments
Superfamily Superfamily superfamilyj.125.1 — IAP fragments
Family Family familyj.125.1.1 — IAP fragments
Domain ID domain_idd1kmcd_
Class classj — Peptides
Fold Fold foldj.125 — IAP fragments
Superfamily Superfamily superfamilyj.125.1 — IAP fragments
Family Family familyj.125.1.1 — IAP fragments

CATH v4.4 (2 domains)

Domain ID domain_id1kmcA00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1460 —
Domain ID domain_id1kmcB00
Class class3 — Alpha Beta
Architecture architecture40 — 3-Layer(aba) Sandwich
Topology topology50 — Rossmann fold
Homologous superfamily homologous superfamily1460 —
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8. Citations (1)

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9. Files and Curves (10)