E3 ubiquitin-protein ligase XIAP
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 246–354 | 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 |
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 9N21 | 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 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | 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 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 5 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain E
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 6 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain F
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 7 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain G
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3G76 Crystal structure of XIAP-BIR3 in complex with a bivalent compound Deposited 2009-02-09 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 8 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain H
241–356（116 aa）
Fragment：BIR3 domain, UNP residues 241-356
|
Not recorded | ZN ZINC ION × 1 CZ3 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole] × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 4.6；293 K；20% PEG MME 2000, 60mM sodium acetate tri-hydrate, 120mM Ammonium sulfate, 400mM sodium-potassium tartrate tetra-hydrate, pH 4.6, VAPOR DIFFUSION, temperature 293K
|
Resolution 3.00 Å R-free 0.311 |
| 3HL5 Crystal structure of XIAP BIR3 with CS3 Deposited 2009-05-26 | Different construct Different 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 |
73 other PDB entries and 144 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 2–110； UniProt 246–354 |
