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6ey2

Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM

Method: X-RAY DIFFRACTION Dmax: 128.7 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

E3 ubiquitin-protein ligase XIAP

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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain A； UniProt 241–356 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
2 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain B； UniProt 241–356 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
3 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain C； UniProt 241–356 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
4 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain D； UniProt 241–356 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
5 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain E； UniProt 241–356 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
6 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain F； UniProt 241–356 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
7 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain G； UniProt 241–356 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
8 Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count Chain H； UniProt 241–356 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

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 6EY2 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 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 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 ligand/ion 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 ligand/ion 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 ligand/ion 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 mutation/modification Different oligomeric state Different ligand/ion 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 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
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
1KMC Crystal Structure of the Caspase-7 / XIAP-BIR2 Complex Deposited 2001-12-14 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain C 124–242（119 aa） Fragment：XIAP-BIR2
Chain D 124–242（119 aa） Fragment：XIAP-BIR2
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 4.3；295 K；PEG 3000, Phosphate/citrate, NaCl, pH 4.3, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.90 Å R-free 0.275
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 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 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 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 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 ligand/ion 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 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 mutation/modification Different oligomeric state 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 mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain 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 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 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 mutation/modification 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 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 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 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 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 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 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 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 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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 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 mutation/modification 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 mutation/modification 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 mutation/modification 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 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
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 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 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 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 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 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 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 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 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 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 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 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 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：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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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）
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
6GJW Structure of XIAP-BIR1 domain in complex with an NF023 analog Deposited 2018-05-17 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 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 mutation/modification 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 137 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name XIAP_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 31–146； UniProt 241–356 Author chain B； PDBConstruct 31–146； UniProt 241–356 Author chain C； PDBConstruct 31–146； UniProt 241–356 Author chain D； PDBConstruct 31–146； UniProt 241–356 Author chain E； PDBConstruct 31–146； UniProt 241–356 Author chain F； PDBConstruct 31–146； UniProt 241–356 Author chain G； PDBConstruct 31–146； UniProt 241–356 Author chain H； PDBConstruct 31–146； UniProt 241–356

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 6ey2

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6ey2
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6ey2
Deposition date deposition_date2017-11-10
Structure title titleCrystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM
Keywords keywordsZinc finger motif, smac-mimetic, protein-ligand complex, BIR domain, signaling protein; SIGNALING PROTEIN
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_guinier34.82 Å
Radius of gyration Rg (electron density) rg_electron35.40 Å
Forward intensity I(0) i0142650000.00
Molecular weight molecular_weight96211.0 kDa
Excluded volume excluded_volume120120 ų
Envelope volume envelope_volume152180 ų
Hydration-shell volume shell_volume38913 ų
Envelope diameter envelope_diameter136.9 Å
Shell Rg shell_rg38.00 Å
Envelope Rg envelope_rg36.12 Å
Shape Rg shape_rg35.41 Å
Total Rg total_rg35.56 Å
Total atoms total_atoms6773
Residues n_residues797
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 dmax128.7 Å
Rg (real space) rg_real35.28 Å
Rg uncertainty (real space) rg_real_error1.60 Å
I(0) (real space) i0_real1.4260e+08
I(0) uncertainty (real space) i0_real_error2.4230e+06
Rg (reciprocal space) rg_reciprocal34.99 Å
I(0) (reciprocal space) i0_reciprocal142600000.0000
Solution quality estimate total_estimate0.5838
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks2
Primary peak position r_peak_primary34.3 Å
Skewness Skewness skewness0.741
Kurtosis Kurtosis kurtosis0.251
Angular range angular_range— – 0.2250 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha18870000.0000
Real-space data points n_real_points46
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.563; Stabil: 1.000; Sysdev: 0.186; Positv: 1.000; Valcen: 0.664; Smooth: 0.674
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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7. Fold Classification (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

Domain ID domain_idd6ey2a_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2b_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2c_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2d_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2e_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2f_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2g_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd6ey2h_
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat

CATH v4.4 (8 domains)

Domain ID domain_id6ey2A00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2B00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2C00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2D00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2E00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2F00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2G00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Domain ID domain_id6ey2H00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
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8. Citations (1)

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9. Files and Curves (10)