Baculoviral IAP repeat-containing protein 4
Homo sapiens
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：BIR3 domain, UNP residues 241-356 | 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 |
| 2 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain B； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 3 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain C； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 4 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain D； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 5 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain E； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 6 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain F； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 7 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain G； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
| 8 | Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain H； UniProt 241–356 | Fragment：BIR3 domain, UNP residues 241-356 | 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 |
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 3G76 | 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 |
| 3HL5 Crystal structure of XIAP BIR3 with CS3 Deposited 2009-05-26 | Different construct 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | 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：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6EY2 Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM Deposited 2017-11-10 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
241–356（116 aa）
Fragment：Zinc-finger protein
|
Mutation：none | ZN ZINC ION × 1 C3T (3~{S},6~{S},7~{S},9~{a}~{S})-~{N}-[(4-~{tert}-butylphenyl)methyl]-7-(hydroxymethyl)-6-[[(2~{S})-2-(methylamino)butanoyl]amino]-5-oxidanylidene-1,2,3,6,7,8,9,9~{a}-octahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；293 K；10% PEG 400, 0.2 M MgCl2, 0.1M Hepes-Na
|
Resolution 2.70 Å R-free 0.284 |
| 6GJW Structure of XIAP-BIR1 domain in complex with an NF023 analog Deposited 2018-05-17 | Different construct Different 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 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 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 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 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 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 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 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 1–116； UniProt 241–356 Author chain B； PDBConstruct 1–116； UniProt 241–356 Author chain C； PDBConstruct 1–116； UniProt 241–356 Author chain D； PDBConstruct 1–116； UniProt 241–356 Author chain E； PDBConstruct 1–116； UniProt 241–356 Author chain F； PDBConstruct 1–116； UniProt 241–356 Author chain G； PDBConstruct 1–116； UniProt 241–356 Author chain H； PDBConstruct 1–116； UniProt 241–356 |
