3CM2
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![BU of 3cm2 by Molmil](/molmil-images/mine/3cm2) | Crystal Structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac010 | Descriptor: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Cossu, F, Mastrangelo, E, Milani, M. | Deposit date: | 2008-03-20 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles. J.Mol.Biol., 384, 2008
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4MTZ
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![BU of 4mtz by Molmil](/molmil-images/mine/4mtz) | Structure of XIAP-BIR1 in complex with NF023 | Descriptor: | 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid, E3 ubiquitin-protein ligase XIAP, SULFATE ION, ... | Authors: | Cossu, F, Milani, M, Grassi, S, Mastrangelo, E, Bolognesi, M. | Deposit date: | 2013-09-20 | Release date: | 2014-09-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Protein-protein interactions in nfkb pathway: novel tools to promote apoptosis in cancer therapy To be Published
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7NK0
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![BU of 7nk0 by Molmil](/molmil-images/mine/7nk0) | Structure of the BIR1 domain of cIAP2 | Descriptor: | Baculoviral IAP repeat-containing protein 3, ZINC ION | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Mirdita, D. | Deposit date: | 2021-02-17 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Structure-based identification of a new IAP-targeting compound that induces cancer cell death inducing NF-kappa B pathway. Comput Struct Biotechnol J, 19, 2021
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3MUP
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![BU of 3mup by Molmil](/molmil-images/mine/3mup) | cIAP1-BIR3 domain in complex with the Smac-mimetic compound Smac037 | Descriptor: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | Authors: | Cossu, F, Malvezzi, F, Canevari, G, Milani, M. | Deposit date: | 2010-05-03 | Release date: | 2010-11-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Recognition of Smac-mimetic compounds by the BIR domain of cIAP1 Protein Sci., 19, 2010
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3OZ1
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![BU of 3oz1 by Molmil](/molmil-images/mine/3oz1) | 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
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4EB9
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![BU of 4eb9 by Molmil](/molmil-images/mine/4eb9) | 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
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3G76
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![BU of 3g76 by Molmil](/molmil-images/mine/3g76) | Crystal structure of XIAP-BIR3 in complex with a bivalent compound | Descriptor: | 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole], Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Bolognesi, M. | Deposit date: | 2009-02-09 | Release date: | 2009-05-12 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural basis for bivalent smac-mimetics recognition in the IAP protein family J.Mol.Biol., 392, 2009
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3EYL
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![BU of 3eyl by Molmil](/molmil-images/mine/3eyl) | Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound | Descriptor: | (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Cossu, F, Milani, M, Mastrangelo, E, Bolognesi, M. | Deposit date: | 2008-10-21 | Release date: | 2008-11-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Designing Smac-mimetics as antagonists of XIAP, cIAP1, and cIAP2. Biochem.Biophys.Res.Commun., 378, 2009
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6EY2
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![BU of 6ey2 by Molmil](/molmil-images/mine/6ey2) | 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
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4OXC
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![BU of 4oxc by Molmil](/molmil-images/mine/4oxc) | Crystal structure of XIAP BIR1 domain | Descriptor: | E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Milani, M, Cossu, F, Mastrangelo, E. | Deposit date: | 2014-02-05 | Release date: | 2015-02-11 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | NF023 binding to XIAP-BIR1: Searching drugs for regulation of the NF-kappa B pathway. Proteins, 83, 2015
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3CM7
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![BU of 3cm7 by Molmil](/molmil-images/mine/3cm7) | Crystal Structure of XIAP-BIR3 domain in complex with Smac-mimetic compuond, Smac005 | Descriptor: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Mastrangelo, E, Cossu, F, Milani, M. | Deposit date: | 2008-03-21 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles. J.Mol.Biol., 384, 2008
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4TX5
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![BU of 4tx5 by Molmil](/molmil-images/mine/4tx5) | Crystal structure of Smac-DIABLO (in space group P65) | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, Diablo homolog, ... | Authors: | Milani, M, Mastangelo, E, Cossu, F. | Deposit date: | 2014-07-02 | Release date: | 2015-07-15 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The activator of apoptosis Smac-DIABLO acts as a tetramer in solution. Biophys.J., 108, 2015
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6QCI
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![BU of 6qci by Molmil](/molmil-images/mine/6qci) | 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
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4EC4
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![BU of 4ec4 by Molmil](/molmil-images/mine/4ec4) | 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
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5MIU
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![BU of 5miu by Molmil](/molmil-images/mine/5miu) | G307E variant of Murine Apoptosis Inducing Factor (oxidized state) | Descriptor: | Apoptosis-inducing factor 1, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Sorrentino, L, Cossu, F, Milani, M, Aliverti, A, Mastrangelo, E. | Deposit date: | 2016-11-29 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Structural bases of the altered catalytic properties of a pathogenic variant of apoptosis inducing factor. Biochem. Biophys. Res. Commun., 490, 2017
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5MIV
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![BU of 5miv by Molmil](/molmil-images/mine/5miv) | G307E variant of murine Apoptosis Inducing Factor in complex with NAD+ | Descriptor: | Apoptosis-inducing factor 1, mitochondrial, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Sorrentino, L, Cossu, F, Aliverti, A, Milani, M, Mastrangelo, E. | Deposit date: | 2016-11-29 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural bases of the altered catalytic properties of a pathogenic variant of apoptosis inducing factor. Biochem. Biophys. Res. Commun., 490, 2017
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3CLX
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![BU of 3clx by Molmil](/molmil-images/mine/3clx) | Crystal structure of XIAP BIR3 domain in complex with a Smac-mimetic compound, Smac005 | Descriptor: | (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, Baculoviral IAP repeat-containing protein 4, ZINC ION | Authors: | Milani, M, Mastrangelo, E, Cossu, F. | Deposit date: | 2008-03-20 | Release date: | 2008-10-28 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Targeting the X-linked inhibitor of apoptosis protein through 4-substituted azabicyclo[5.3.0]alkane smac mimetics. Structure, activity, and recognition principles. J.Mol.Biol., 384, 2008
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6EXW
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![BU of 6exw by Molmil](/molmil-images/mine/6exw) | 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
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6GJW
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![BU of 6gjw by Molmil](/molmil-images/mine/6gjw) | 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
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