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1QBH
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BU of 1qbh by Molmil
SOLUTION STRUCTURE OF A BACULOVIRAL INHIBITOR OF APOPTOSIS (IAP) REPEAT
Descriptor: INHIBITOR OF APOPTOSIS PROTEIN (2MIHB/C-IAP-1), ZINC ION
Authors:Hinds, M.G, Norton, R.S, Vaux, D.L, Day, C.L.
Deposit date:1999-04-20
Release date:1999-10-20
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Solution structure of a baculoviral inhibitor of apoptosis (IAP) repeat.
Nat.Struct.Biol., 6, 1999
3OZ1
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BU of 3oz1 by Molmil
cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac066
Descriptor: (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, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Cossu, F, Malvezzi, F, Mastrangelo, E, Canevari, G, Bolognesi, M, Milani, M.
Deposit date:2010-09-24
Release date:2010-11-24
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
Protein Sci., 2010
1C9Q
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BU of 1c9q by Molmil
AVERAGE NMR SOLUTION STRUCTURE OF THE BIR-2 DOMAIN OF XIAP
Descriptor: APOPTOSIS INHIBITOR IAP HOMOLOG, ZINC ION
Authors:Meadows, R.P, Fesik, S.W.
Deposit date:1999-08-03
Release date:2000-08-09
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:NMR structure and mutagenesis of the inhibitor-of-apoptosis protein XIAP.
Nature, 401, 1999
5OQW
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BU of 5oqw by Molmil
XIAP in complex with small molecule
Descriptor: 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, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ...
Authors:Williams, P.A.
Deposit date:2017-08-14
Release date:2018-06-27
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:ASTX660, a Novel Non-peptidomimetic Antagonist of cIAP1/2 and XIAP, Potently Induces TNF alpha-Dependent Apoptosis in Cancer Cell Lines and Inhibits Tumor Growth.
Mol. Cancer Ther., 17, 2018
5C7C
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BU of 5c7c by Molmil
Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Compound 18
Descriptor: (2R)-4-[2-(6-chloro-3,3-dimethyl-2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]-2-methylpiperazin-1-ium, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Chessari, G, Buck, I.M, Day, J.E.H, Day, P.J, Iqbal, A, Johnson, C.N, Lewis, E.J, Martins, V, Miller, D, Reader, M, Rees, D.C, Rich, S.J, Tamanini, E, Vitorino, M, Ward, G.A, Williams, P.A, Williams, G, Wilsher, N.E, Woolford, A.J.-A.
Deposit date:2015-06-24
Release date:2015-08-12
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Fragment-Based Drug Discovery Targeting Inhibitor of Apoptosis Proteins: Discovery of a Non-Alanine Lead Series with Dual Activity Against cIAP1 and XIAP.
J.Med.Chem., 58, 2015
4LGE
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BU of 4lge by Molmil
Crystal structure of clAP1 BIR3 bound to T3261256
Descriptor: (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, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R.
Deposit date:2013-06-27
Release date:2013-08-28
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
4LGU
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BU of 4lgu by Molmil
Crystal structure of clAP1 BIR3 bound to T3226692
Descriptor: (3S,8aR)-N-((R)-chroman-4-yl)-2-((S)-2-cyclohexyl-2-((S)-2-(methylamino)propanamido)acetyl)octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dougan, D.R, Mol, C.D, Snell, G.P.
Deposit date:2013-06-28
Release date:2013-08-28
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design, stereoselective synthesis, and biological evaluation of novel tri-cyclic compounds as inhibitor of apoptosis proteins (IAP) antagonists.
Bioorg.Med.Chem., 21, 2013
6EY2
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BU of 6ey2 by Molmil
Crystal structure of XIAP-BIR3 in complex with a cIAP1-selective SM
Descriptor: (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, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Cossu, F, Corti, A, Milani, M, Mastrangelo, E.
Deposit date:2017-11-10
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs.
FEBS J., 285, 2018
6EXW
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BU of 6exw by Molmil
Crystal structure of cIAP1-BIR3 in complex with a covalently bound SM
Descriptor: (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, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Corti, A, Cossu, F, Milani, M, Mastrangelo, E.
Deposit date:2017-11-10
Release date:2018-08-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure-based design and molecular profiling of Smac-mimetics selective for cellular IAPs.
FEBS J., 285, 2018
7QGJ
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BU of 7qgj by Molmil
Apo structure of BIR2 Domain of BIRC2
Descriptor: 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Kraemer, A, Farges, F, Schwalm, M.P, Saxena, K, Preuss, F, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-12-08
Release date:2022-02-09
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Apo structure BIR2 Domain of BIRC2
To Be Published
7TRL
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BU of 7trl by Molmil
Crystal structure of human BIRC2 BIR3 domain in complex with histone H3
Descriptor: 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 2, Histone H3, ...
Authors:Klein, B.J, Tencer, A.H, Kutateladze, T.G.
Deposit date:2022-01-29
Release date:2023-08-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Molecular basis for nuclear accumulation and targeting of the inhibitor of apoptosis BIRC2.
Nat.Struct.Mol.Biol., 30, 2023
7TRM
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BU of 7trm by Molmil
Crystal structure of human BIRC2 BIR3 domain in complex with inhibitor LCL-161
Descriptor: 1,2-ETHANEDIOL, Baculoviral IAP repeat-containing protein 2, LCL-161, ...
Authors:Tencer, A.H, Klein, B.J, Kutateladze, T.G.
Deposit date:2022-01-29
Release date:2023-08-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular basis for nuclear accumulation and targeting of the inhibitor of apoptosis BIRC2.
Nat.Struct.Mol.Biol., 30, 2023
6QCI
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BU of 6qci by Molmil
Structure of XIAP-BIR1 V86E mutant
Descriptor: DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ...
Authors:Sorrentino, L, Cossu, F, Milani, M, Mastrangelo, E.
Deposit date:2018-12-28
Release date:2019-05-01
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-Activity Relationship of NF023 Derivatives Binding to XIAP-BIR1.
Chemistryopen, 8, 2019
4EC4
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BU of 4ec4 by Molmil
XIAP-BIR3 in complex with a potent divalent Smac mimetic
Descriptor: (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], 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Baculoviral IAP repeat-containing protein 4, ...
Authors:Mastrangelo, E, Cossu, F, Bolognesi, M, Milani, M.
Deposit date:2012-03-26
Release date:2012-12-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Plos One, 7, 2012
6SHO
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BU of 6sho by Molmil
SAD structure of Human Survivin recovered by continuous rotation data collection and multivariate analysis of Friedel pairs
Descriptor: Baculoviral IAP repeat-containing protein 5, ZINC ION
Authors:Garcia-Bonete, M.J, Katona, G.
Deposit date:2019-08-07
Release date:2019-11-06
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (3.20008445 Å)
Cite:Bayesian machine learning improves single-wavelength anomalous diffraction phasing.
Acta Crystallogr.,Sect.A, 75, 2019
4EB9
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BU of 4eb9 by Molmil
cIAP1-BIR3 in complex with a divalent Smac mimetic
Descriptor: (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], Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Cossu, F, Mastrangelo, E, Bolognesi, M, Milani, M.
Deposit date:2012-03-23
Release date:2012-12-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Plos One, 7, 2012
6W74
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BU of 6w74 by Molmil
Structure of cIAP with compound 15
Descriptor: 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, Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Calabrese, M.F, Schiemer, J.S.
Deposit date:2020-03-18
Release date:2020-11-18
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structural Characterization of BTK:PROTAC:cIAP Ternary Complexes: From Snapshots to Ensembles
Nat.Chem.Biol., 2020
4WVT
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BU of 4wvt by Molmil
Crystal structure of XIAP-BIR2 domain complexed with ligand bound
Descriptor: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Pokross, M.E.
Deposit date:2014-11-07
Release date:2015-03-04
Last modified:2015-04-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
4WVU
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BU of 4wvu by Molmil
CRYSTAL STRUCTURE OF XIAP-BIR2 DOMAIN COMPLEXED WITH LIGAND BOUND
Descriptor: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ...
Authors:Pokross, M.E.
Deposit date:2014-11-07
Release date:2015-03-04
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
2I3H
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BU of 2i3h by Molmil
Structure of an ML-IAP/XIAP chimera bound to a 4-mer peptide (AVPW)
Descriptor: 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, AVPW peptide, ...
Authors:Fairbrother, W.J, Franklin, M.C.
Deposit date:2006-08-18
Release date:2006-09-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs.
Acs Chem.Biol., 1, 2006
2I3I
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BU of 2i3i by Molmil
Structure of an ML-IAP/XIAP chimera bound to a peptidomimetic
Descriptor: (3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Fairbrother, W.J, Franklin, M.C.
Deposit date:2006-08-18
Release date:2006-09-19
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Design, synthesis, and biological activity of a potent Smac mimetic that sensitizes cancer cells to apoptosis by antagonizing IAPs.
Acs Chem.Biol., 1, 2006
1XB0
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BU of 1xb0 by Molmil
Structure of the BIR domain of IAP-like protein 2
Descriptor: Baculoviral IAP repeat-containing protein 8, Diablo homolog, mitochondrial, ...
Authors:Shin, H, Renatus, M, Eckelman, B.P, Nunes, V.A, Sampaio, C.A.M, Salvesen, G.S.
Deposit date:2004-08-27
Release date:2004-11-02
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:The BIR domain of IAP-like protein 2 is conformationally unstable: implications for caspase inhibition
Biochem.J., 385, 2005
6GJW
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BU of 6gjw by Molmil
Structure of XIAP-BIR1 domain in complex with an NF023 analog
Descriptor: 4-[[3-[[3-[(4,8-disulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonate, E3 ubiquitin-protein ligase XIAP, ZINC ION
Authors:Sorrentino, L, Cossu, F, Malkoc, B, Zaffaroni, M, Milani, M, Mastrangelo, E.
Deposit date:2018-05-17
Release date:2019-05-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-Activity Relationship of NF023 Derivatives Binding to XIAP-BIR1.
Chemistryopen, 8, 2019
4WVS
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BU of 4wvs by Molmil
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
Descriptor: 3,11-DIFLUORO-6,8,13-TRIMETHYL-8H-QUINO[4,3,2-KL]ACRIDIN-13-IUM, E3 ubiquitin-protein ligase XIAP, GLYCEROL, ...
Authors:Pokross, M.E.
Deposit date:2014-11-07
Release date:2015-05-06
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:The Discovery of Macrocyclic XIAP Antagonists from a DNA-Programmed Chemistry Library, and Their Optimization To Give Lead Compounds with in Vivo Antitumor Activity.
J.Med.Chem., 58, 2015
6H6R
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BU of 6h6r by Molmil
Fragment Derived XIAP inhibitor
Descriptor: 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, E3 ubiquitin-protein ligase XIAP, SODIUM ION, ...
Authors:Williams, P.A.
Deposit date:2018-07-30
Release date:2018-08-22
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:A Fragment-Derived Clinical Candidate for Antagonism of X-Linked and Cellular Inhibitor of Apoptosis Proteins: 1-(6-[(4-Fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-1 H,2 H,3 H-pyrrolo[3,2- b]pyridin-1-yl)-2-[(2 R,5 R)-5-methyl-2-([(3R)-3-methylmorpholin-4-yl]methyl)piperazin-1-yl]ethan-1-one (ASTX660).
J. Med. Chem., 61, 2018

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數據於2024-09-18公開中

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