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1qbh

SOLUTION STRUCTURE OF A BACULOVIRAL INHIBITOR OF APOPTOSIS (IAP) REPEAT

Method: SOLUTION NMR Dmax: 36.4 Å Quality: REASONABLE
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1. Protein Identity and Related Structures Protein Identity & Related Structures

INHIBITOR OF APOPTOSIS PROTEIN (2MIHB/C-IAP-1)

Homo sapiens

UniProt Q13490

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 266–363 Not recorded ZN ZINC ION × 1 SOLUTION NMR NMR measurement conditions：pH 6.7；35 K；Ionic strength (raw mmCIF value) 100mM；Pressure ROOM NMR sample composition：1MM BIR3 U-15N, 13C; 20 MM SODIUM PHOSPHATE PH 6.7, 75 MM SODIUM CHLORIDE AND 0.04% SODIUM AZIDE NMR sample composition：1MM BIR3 U-15N; 20 MM SODIUM PHOSPHATE PH 6.7, 75 MM SODIUM CHLORIDE AND 0.04% SODIUM AZIDE NMR sample composition：1MM BIR3; 20 MM SODIUM PHOSPHATE PH 6.7, 75 MM SODIUM CHLORIDE AND 0.04% SODIUM AZIDE Resolution not provided

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 1QBH Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2L9M Structure of cIAP1 CARD Deposited 2011-02-21 Different construct Different ligand/ion Different experimental conditions Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 435–562（128 aa） Fragment：cIAP1-CARD (UNP RESIDUES 435-562)
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 5.5；303.15 K；Ionic strength (raw mmCIF value) 0.140；Pressure ambient
NMR sample composition 1 mM cIAP1-CARD-1, 20 mM sodium phosphate-2, 50 mM sodium chloride-3, 5 mM TCEP-4, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 1 mM [U-100% 15N] cIAP1-CARD-5, 20 mM sodium phosphate-6, 50 mM sodium chloride-7, 5 mM TCEP-8, 90% H2O/10% D2O | 90% H2O/10% D2O
NMR sample composition 0.4 mM [U-100% 13C; U-100% 15N] cIAP1-CARD-9, 20 mM sodium phosphate-10, 50 mM sodium chloride-11, 5 mM TCEP-12, 90% H2O/10% D2O | 90% H2O/10% D2O
Resolution not provided
3D9T CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE) Deposited 2008-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 260–352（93 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.1M NA FORMATE,10% GLYCEROL,1.5MM PEPTIDE, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.50 Å R-free 0.205
3D9T CIAP1-BIR3 in complex with N-terminal peptide from Caspase-9 (ATPFQE) Deposited 2008-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 260–352（93 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；293 K；3.1M NA FORMATE,10% GLYCEROL,1.5MM PEPTIDE, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 1.50 Å R-free 0.205
3D9U The BIR3 domain of cIAP1 in complex with the N terminal peptide from SMAC/DIABLO (AVPIAQ). Deposited 2008-05-27 Different construct Different oligomeric state Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 260–352（93 aa）
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.5；293 K；0.1 M BIS-TRIS PH 6.5, 0.2 M MGCL2, 22% PEG 3350, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution 2.30 Å R-free 0.256
3M1D Structure of BIR1 from cIAP1 Deposited 2010-03-04 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 40–119（80 aa） Fragment：BIR1
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；1% PEG 4000, 0.1M LiSO4, 0.1M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Resolution 2.00 Å R-free 0.232
3M1D Structure of BIR1 from cIAP1 Deposited 2010-03-04 Different construct Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 40–119（80 aa） Fragment：BIR1
Not recorded ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；1% PEG 4000, 0.1M LiSO4, 0.1M Tris, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Resolution 2.00 Å R-free 0.232
3MUP cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037 Deposited 2010-05-03 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Chain B 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Chain C 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Chain D 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Not recorded 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 × 4 ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；293.15 K；25% PEG 3350, 0.1M HEPES pH 7.5, 0.2M Litium Sulphate; Drop volume: 0.3ul; Protein proportion: 67%; Protein concentration: 10 mg/ml, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K
Resolution 2.60 Å R-free 0.288
3OZ1 cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066 Deposited 2010-09-24 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 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Not recorded ZN ZINC ION × 1 BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；25% PEG 400, 0.1M Sodium Citrate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.00 Å R-free 0.257
3OZ1 cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066 Deposited 2010-09-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Not recorded ZN ZINC ION × 1 BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；25% PEG 400, 0.1M Sodium Citrate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.00 Å R-free 0.257
3OZ1 cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066 Deposited 2010-09-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Not recorded ZN ZINC ION × 1 BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；25% PEG 400, 0.1M Sodium Citrate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.00 Å R-free 0.257
3OZ1 cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066 Deposited 2010-09-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 251–363（113 aa） Fragment：Repeat 3 (BIR3) domain, UNP residues 251-363
Not recorded ZN ZINC ION × 1 BMB (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；25% PEG 400, 0.1M Sodium Citrate, 0.1M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 3.00 Å R-free 0.257
3T6P IAP antagonist-induced conformational change in cIAP1 promotes E3 ligase activation via dimerization Deposited 2011-07-28 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 265–618（354 aa） Fragment：BIR3-RING, UNP residues 265-618 with a deletion of S363-D372
Mutation：F378Y ZN ZINC ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8；292 K；200 mM lithium chloride, 100 mM Tris pH 8, 20% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 292K
Resolution 1.90 Å R-free 0.233
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 method Different experimental conditions Different structure-quality metrics Assembly 1 Insufficient information Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 266–343（78 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
4EB9 cIAP1-BIR3 in complex with a divalent Smac mimetic Deposited 2012-03-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 251–363（113 aa） Fragment：BIR3 domain (UNP residues 251-363)
Chain C 251–363（113 aa） Fragment：BIR3 domain (UNP residues 251-363)
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 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；6% PEG3350, 0.1 M Bis-Tris, pH 5.2, 0.2 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.60 Å R-free 0.322
4EB9 cIAP1-BIR3 in complex with a divalent Smac mimetic Deposited 2012-03-23 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 251–363（113 aa） Fragment：BIR3 domain (UNP residues 251-363)
Chain D 251–363（113 aa） Fragment：BIR3 domain (UNP residues 251-363)
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 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；6% PEG3350, 0.1 M Bis-Tris, pH 5.2, 0.2 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.60 Å R-free 0.322
4HY4 Crystal structure of cIAP1 BIR3 bound to T3170284 Deposited 2012-11-12 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 260–352（93 aa） Fragment：Bir3 (UNP Residues 254-346)
Not recorded ZN ZINC ION × 1 1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；3M NaCl,100mM Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.25 Å R-free 0.170
4HY4 Crystal structure of cIAP1 BIR3 bound to T3170284 Deposited 2012-11-12 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa） Fragment：Bir3 (UNP Residues 254-346)
Not recorded ZN ZINC ION × 1 1BG (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；3M NaCl,100mM Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.25 Å R-free 0.170
4HY5 Crystal structure of cIAP1 BIR3 bound to T3256336 Deposited 2012-11-13 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 238–352（115 aa） Fragment：Bir3
Not recorded ZN ZINC ION × 1 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；2.2 M NaCl 100mM tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.75 Å R-free 0.205
4HY5 Crystal structure of cIAP1 BIR3 bound to T3256336 Deposited 2012-11-13 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 238–352（115 aa） Fragment：Bir3
Not recorded ZN ZINC ION × 1 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 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；295 K；2.2 M NaCl 100mM tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.75 Å R-free 0.205
4KMN Structure of cIAP1-BIR3 and inhibitor Deposited 2013-05-08 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 260–357（98 aa） Fragment：UNP residues 260-357
Not recorded ZN ZINC ION × 1 436 (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 6.9；291 K；1M Na/K phosphate pH6.9, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Resolution 1.52 Å R-free 0.199
4LGE Crystal structure of clAP1 BIR3 bound to T3261256 Deposited 2013-06-27 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 260–352（93 aa） Fragment：unp residues 260-352
Not recorded ZN ZINC ION × 1 1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；2.5M NaCl,1OOmM Tris,0.2M MgCl2, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.55 Å R-free 0.182
4LGE Crystal structure of clAP1 BIR3 bound to T3261256 Deposited 2013-06-27 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa） Fragment：unp residues 260-352
Not recorded ZN ZINC ION × 1 1Y0 (4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；295 K；2.5M NaCl,1OOmM Tris,0.2M MgCl2, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 1.55 Å R-free 0.182
4LGU Crystal structure of clAP1 BIR3 bound to T3226692 Deposited 2013-06-28 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 239–331（93 aa） Fragment：Bir3: unp residues 239-331
Not recorded ZN ZINC ION × 1 1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；3.0M NaCl,100mM Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.00 Å R-free 0.214
4LGU Crystal structure of clAP1 BIR3 bound to T3226692 Deposited 2013-06-28 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 239–331（93 aa） Fragment：Bir3: unp residues 239-331
Not recorded ZN ZINC ION × 1 1YH (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；295 K；3.0M NaCl,100mM Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.00 Å R-free 0.214
4MTI Crystal structure of cIAP1 BIR3 bound to T3258042 Deposited 2013-09-19 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 260–352（93 aa） Fragment：Bir3 (UNP Residues 260-352)
Not recorded ZN ZINC ION × 1 2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；2.8M Na Cl, 0.06M Tris_base, 0.04M Tris Cl, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.15 Å R-free 0.267
4MTI Crystal structure of cIAP1 BIR3 bound to T3258042 Deposited 2013-09-19 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa） Fragment：Bir3 (UNP Residues 260-352)
Not recorded ZN ZINC ION × 1 2DX (3S,8aR)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.2；293 K；2.8M Na Cl, 0.06M Tris_base, 0.04M Tris Cl, pH 8.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 2.15 Å R-free 0.267
4MU7 Crystal structure of cIAP1 BIR3 bound to T3450325 Deposited 2013-09-20 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 260–352（93 aa） Fragment：Bir3 (UNP Residues 260-352)
Not recorded ZN ZINC ION × 1 2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；3.5M ammonium chloride, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.79 Å R-free 0.206
4MU7 Crystal structure of cIAP1 BIR3 bound to T3450325 Deposited 2013-09-20 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa） Fragment：Bir3 (UNP Residues 260-352)
Not recorded ZN ZINC ION × 1 2DY (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；3.5M ammonium chloride, 0.1M Tris, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution 1.79 Å R-free 0.206
5M6N Small Molecule inhibitors of IAP Deposited 2016-10-25 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 266–363（98 aa）
Mutation：Deletion 1-266, deletion 364-619, insertion 266 MGSSHHHHHH SSGLVPRGSHM ZN ZINC ION × 1 SO4 SULFATE ION × 2 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 5.6；291 K；.65M (NH4)2SO4 10% Glycerol .4M Li2SO4 .005M TCEP .1M pH=5.6 Na3 citrate/HCl
Resolution 1.80 Å R-free 0.203
5M6N Small Molecule inhibitors of IAP Deposited 2016-10-25 Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 266–363（98 aa）
Mutation：Deletion 1-266, deletion 364-619, insertion 266 MGSSHHHHHH SSGLVPRGSHM ZN ZINC ION × 1 SO4 SULFATE ION × 3 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 5.6；291 K；.65M (NH4)2SO4 10% Glycerol .4M Li2SO4 .005M TCEP .1M pH=5.6 Na3 citrate/HCl
Resolution 1.80 Å R-free 0.203
6EXW Crystal structure of cIAP1-BIR3 in complex with a covalently bound SM Deposited 2017-11-10 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 251–363（113 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3K (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5.9；293 K；12% PEG 3350, 0.22 M MgCl2, 0.1M BISTris
Resolution 2.20 Å R-free 0.251
6EXW Crystal structure of cIAP1-BIR3 in complex with a covalently bound SM Deposited 2017-11-10 Different construct Different mutation/modification Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 251–363（113 aa） Fragment：Zinc-finger protein
Mutation：none ZN ZINC ION × 1 C3K (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide × 1 X-RAY DIFFRACTION
X-ray crystallization conditions EVAPORATION；pH 5.9；293 K；12% PEG 3350, 0.22 M MgCl2, 0.1M BISTris
Resolution 2.20 Å R-free 0.251
6HPR Crystal structure of cIAP1 RING domain bound to UbcH5B-Ub and a non-covalent Ub Deposited 2018-09-21 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 4 PDB declaration: tetrameric
Chain A 556–618（63 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；292 K；0.2 M ammonium fluoride and 15% (w/v) PEG 3350
Resolution 1.70 Å R-free 0.197
6W74 Structure of cIAP with compound 15 Deposited 2020-03-18 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 260–352（93 aa）
Not recorded ZN ZINC ION × 1 TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；298 K；0.2M Magnesium Acetate Tetrahydrate, 20% w/v PEG3350
Resolution 2.11 Å R-free 0.258
6W7O Ternary complex structure - BTK cIAP compound 17 Deposited 2020-03-19 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 C 260–352（93 aa）
Not recorded TL7 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.7；298 K；50 mM ammonium sulfate, 100 mM Bis-Tris pH 6.7, 29% PE15/4
Resolution 2.17 Å R-free 0.240
6W7O Ternary complex structure - BTK cIAP compound 17 Deposited 2020-03-19 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain D 260–352（93 aa）
Not recorded TL7 [5-({[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}methyl)pyrazin-2-yl]methyl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.7；298 K；50 mM ammonium sulfate, 100 mM Bis-Tris pH 6.7, 29% PE15/4
Resolution 2.17 Å R-free 0.240
6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 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 D 260–352（93 aa）
Not recorded TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350, 0.2 M Sodium Formate pH 7, 200 mM Sodium Chloride
Resolution 3.80 Å R-free 0.251
6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain E 260–352（93 aa）
Not recorded TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350, 0.2 M Sodium Formate pH 7, 200 mM Sodium Chloride
Resolution 3.80 Å R-free 0.251
6W8I Ternary complex structure - BTK cIAP compound 15 Deposited 2020-03-20 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain F 260–352（93 aa）
Not recorded TKY 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；277 K；24% PEG3350, 0.2 M Sodium Formate pH 7, 200 mM Sodium Chloride
Resolution 3.80 Å R-free 0.251
7QGJ Apo structure of BIR2 Domain of BIRC2 Deposited 2021-12-08 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 175–256（82 aa）
Not recorded ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 6 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；8 mg/mL protein 23% PEG Smear broad, 0.1 Na/K tartrate, 12 % Ethylenglycol, cacodylate pH 5.5
Resolution 1.30 Å R-free 0.155
7QGJ Apo structure of BIR2 Domain of BIRC2 Deposited 2021-12-08 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 175–256（82 aa）
Not recorded ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；293 K；8 mg/mL protein 23% PEG Smear broad, 0.1 Na/K tartrate, 12 % Ethylenglycol, cacodylate pH 5.5
Resolution 1.30 Å R-free 0.155
7TRL Crystal structure of human BIRC2 BIR3 domain in complex with histone H3 Deposited 2022-01-29 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 261–346（86 aa） Fragment：BIR3 domain
Not recorded EDO 1,2-ETHANEDIOL × 6 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7；291.15 K；0.1 M SPG buffer (2:7:7 molar ratio of succinic acid:sodium dihydrogen phosphate: glycine), 25% PEG 1,500
Resolution 1.74 Å R-free 0.206
7TRM Crystal structure of human BIRC2 BIR3 domain in complex with inhibitor LCL-161 Deposited 2022-01-29 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 261–346（86 aa） Fragment：BIR3 domain
Not recorded ZN ZINC ION × 1 EDO 1,2-ETHANEDIOL × 3 IUN LCL-161 × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；277.15 K；0.1 M Bis-Tris Propane, 0.2 M Sodium Citrate, and 20% PEG3350
Resolution 2.40 Å R-free 0.225
8DSF Structure of cIAP1 with BCCov Deposited 2022-07-22 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 260–352（93 aa）
Not recorded ZN ZINC ION × 1 TO0 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.17 M Sodium Acetate, 0.085 M TrisBase pH 8.5, 25.5% w/v PEG 4000, 15% v/v glycerol
Resolution 1.50 Å R-free 0.227
8DSF Structure of cIAP1 with BCCov Deposited 2022-07-22 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa）
Not recorded ZN ZINC ION × 1 TO0 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.17 M Sodium Acetate, 0.085 M TrisBase pH 8.5, 25.5% w/v PEG 4000, 15% v/v glycerol
Resolution 1.50 Å R-free 0.227
8DSF Structure of cIAP1 with BCCov Deposited 2022-07-22 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain C 260–352（93 aa）
Not recorded ZN ZINC ION × 1 TO0 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.17 M Sodium Acetate, 0.085 M TrisBase pH 8.5, 25.5% w/v PEG 4000, 15% v/v glycerol
Resolution 1.50 Å R-free 0.227
8DSF Structure of cIAP1 with BCCov Deposited 2022-07-22 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain D 260–352（93 aa）
Not recorded ZN ZINC ION × 1 TO0 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 8.5；298 K；0.17 M Sodium Acetate, 0.085 M TrisBase pH 8.5, 25.5% w/v PEG 4000, 15% v/v glycerol
Resolution 1.50 Å R-free 0.227
8DSO Structure of cIAP1, BTK and BCCov Deposited 2022-07-22 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 D 260–352（93 aa）
Not recorded TOO (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form × 1 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 9；293 K；0.1 M BTP pH 9, 4M potassium formate, and 2% PEG MME 2K
Resolution 2.33 Å R-free 0.292
9N23 Crystal structure of cIAP1-BIR3 with XB2 series SMAC mimetic ligand Deposited 2025-01-27 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 260–352（93 aa）
Not recorded ZN ZINC ION × 1 A1BVC N-methyl-L-alanyl-3-methyl-L-valyl-N-(2-fluoro-5-methoxyphenyl)-L-prolinamide × 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 1.80 Å R-free 0.222
9N23 Crystal structure of cIAP1-BIR3 with XB2 series SMAC mimetic ligand Deposited 2025-01-27 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain B 260–352（93 aa）
Not recorded ZN ZINC ION × 1 A1BVC N-methyl-L-alanyl-3-methyl-L-valyl-N-(2-fluoro-5-methoxyphenyl)-L-prolinamide × 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 1.80 Å R-free 0.222

28 other PDB entries and 50 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name BIRC2_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 4–101； UniProt 266–363

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

SAXS scattering curve SAXS Profile

SAXS profile for 1qbh

P(r) Distance Distribution P(r) Distribution

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

Entry ID entry_id1qbh
Deposition date deposition_date1999-04-20
Structure title titleSOLUTION STRUCTURE OF A BACULOVIRAL INHIBITOR OF APOPTOSIS (IAP) REPEAT
Keywords keywordsINHIBITOR OF APOPTOSIS (IAP), BACULOVIRAL IAP REPEAT (BIR), ZINC BINDING DOMAIN, APOPTOSIS; APOPTOSIS
Experimental Method methodSOLUTION NMR
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier14.27 Å
Radius of gyration Rg (electron density) rg_electron14.02 Å
Forward intensity I(0) i0850433000.00
Molecular weight molecular_weight236510.0 kDa
Excluded volume excluded_volume290510 ų
Envelope volume envelope_volume33449 ų
Hydration-shell volume shell_volume16335 ų
Envelope diameter envelope_diameter63.2 Å
Shell Rg shell_rg23.48 Å
Envelope Rg envelope_rg18.12 Å
Shape Rg shape_rg14.00 Å
Total Rg total_rg14.31 Å
Total atoms total_atoms31900
Residues n_residues2020
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax36.4 Å
Rg (real space) rg_real13.63 Å
Rg uncertainty (real space) rg_real_error0.04 Å
I(0) (real space) i0_real8.1000e+08
I(0) uncertainty (real space) i0_real_error5.8540e+06
Rg (reciprocal space) rg_reciprocal14.27 Å
I(0) (reciprocal space) i0_reciprocal850400000.0000
Solution quality estimate total_estimate0.6838
Solution quality rating solution_quality REASONABLE a REASONABLE solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary16.1 Å
Skewness Skewness skewness0.173
Kurtosis Kurtosis kurtosis-0.472
Angular range angular_range— – 0.5000 Å−1
Current regularization parameter α current_alpha5.1030
Highest regularization parameter α highest_alpha279100.0000
Real-space data points n_real_points80
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.001; Oscil: 0.997; Stabil: 0.968; Sysdev: 0.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (2)

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7. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

Domain ID domain_idd1qbha1
Class classg — Small proteins
Fold Fold foldg.52 — Inhibitor of apoptosis (IAP) repeat
Superfamily Superfamily superfamilyg.52.1 — Inhibitor of apoptosis (IAP) repeat
Family Family familyg.52.1.1 — Inhibitor of apoptosis (IAP) repeat
Domain ID domain_idd1qbha2
Class classl — Artifacts
Fold Fold foldl.1 — Tags
Superfamily Superfamily superfamilyl.1.1 — Tags
Family Family familyl.1.1.1 — Tags

CATH v4.4 (1 domains)

Domain ID domain_id1qbhA00
Class class1 — Mainly Alpha
Architecture architecture10 — Orthogonal Bundle
Topology topology1170 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
Homologous superfamily homologous superfamily10 — Inhibitor Of Apoptosis Protein (2mihbC-IAP-1); Chain A
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8. Citations (1)

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9. Files and Curves (10)