8dsf

Structure of cIAP1 with BCCov

Method: X-RAY DIFFRACTION D_max: 124.7 Å Quality: REASONABLE

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Baculoviral IAP repeat-containing protein 2

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 260–352	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
2	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain B； UniProt 260–352	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
3	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain C； UniProt 260–352	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
4	Protein monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count	Chain D； UniProt 260–352	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

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 8DSF	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
1QBH SOLUTION STRUCTURE OF A BACULOVIRAL INHIBITOR OF APOPTOSIS (IAP) REPEAT Deposited 1999-04-20	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 266–363（98 aa）	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
2L9M Structure of cIAP1 CARD Deposited 2011-02-21	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 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 ligand/ion 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 ligand/ion 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 oligomeric state Different ligand/ion 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 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 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 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 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
8DSO Structure of cIAP1, BTK and BCCov Deposited 2022-07-22	Different oligomeric state Different ligand/ion 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 ligand/ion 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 ligand/ion 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 47 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 7–99； UniProt 260–352 Author chain B； PDBConstruct 7–99； UniProt 260–352 Author chain C； PDBConstruct 7–99； UniProt 260–352 Author chain D； PDBConstruct 7–99； UniProt 260–352

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

P(r) Distance Distribution P(r) Distribution

Download Download SAXS (.dat) P(r) (.pr.out) CIF

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	8dsf
Deposition date deposition_date	2022-07-22
Structure title title	Structure of cIAP1 with BCCov
Keywords keywords	Degrader, Inhibitor of Apoptosis, E3 Ligase, APOPTOSIS; APOPTOSIS
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	35.08 Å
Radius of gyration Rg (electron density) rg_electron	35.68 Å
Forward intensity I(0) i0	34241600.00
Molecular weight molecular_weight	45650.0 kDa
Excluded volume excluded_volume	56591 Å³
Envelope volume envelope_volume	78654 Å³
Hydration-shell volume shell_volume	21266 Å³
Envelope diameter envelope_diameter	134.3 Å
Shell Rg shell_rg	35.81 Å
Envelope Rg envelope_rg	35.44 Å
Shape Rg shape_rg	35.65 Å
Total Rg total_rg	35.81 Å
Total atoms total_atoms	3366
Residues n_residues	368
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	124.7 Å
Rg (real space) rg_real	35.68 Å
Rg uncertainty (real space) rg_real_error	1.32 Å
I(0) (real space) i0_real	3.4240e+07
I(0) uncertainty (real space) i0_real_error	6.1010e+05
Rg (reciprocal space) rg_reciprocal	35.31 Å
I(0) (reciprocal space) i0_reciprocal	34230000.0000
Solution quality estimate total_estimate	0.5117
Solution quality rating solution_quality	REASONABLE a REASONABLE solution
P(r) peaks n_peaks	3
Primary peak position r_peak_primary	19.4 Å
Skewness Skewness skewness	0.569
Kurtosis Kurtosis kurtosis	-0.418
Angular range angular_range	— – 0.2250 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	1297000.0000
Real-space data points n_real_points	46
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.415; Stabil: 1.000; Sysdev: 0.186; Positv: 1.000; Valcen: 0.202; Smooth: 0.643

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

Entity 1 Entity 1 polymer

Description description	Baculoviral IAP repeat-containing protein 2
Molecular weight formula_weight	11318.7 kDa
EC 编号 ec_number	2.3.2.27
Source method src_method	man
Copy count entity_count	4

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B,C,D
Atom count atom_count	3785

GSGPGSSISNLSMQTHAARMRTFMYWPSSVPVQPEQLASAGFYYVGRNDDVKCFCCDGGLRCWESGDDPWVEHAKWFPRCEFLIRMKGQEFVDEIQGRY

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI Class编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	ZINC ION
Molecular weight formula_weight	65.4 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	;(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 ;
Molecular weight formula_weight	1106.4 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 4 Entity 4 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	419

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8. Citations (1)

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Unit-cell length a length_a	28.990 Å
Unit-cell length b length_b	30.770 Å
Unit-cell length c length_c	118.630 Å
Unit-cell angle α angle_alpha	96.70 °
Unit-cell angle β angle_beta	90.22 °
Unit-cell angle γ angle_gamma	111.08 °
Molecules per unit cell Z z_pdb	4

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Resolution resolution	1.500 Å
Low-resolution limit resolution_low	28.520 Å
R factor r_factor	0.1909
R_work r_work	0.1889
R_free r_free	0.2268

fit	/app/data/saxs_computation/ds/8dsf/8dsf.fit
pddf	/app/data/pr_computation/ds/8dsf/8dsf.pr.out
profile	/app/data/saxs_computation/ds/8dsf/8dsf.dat