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4Z5R
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BU of 4z5r by Molmil
Rontalizumab Fab bound to Interferon-a2
Descriptor: Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ...
Authors:Eigenbrot, C, Maurer, B, Bosanac, I.
Deposit date:2015-04-02
Release date:2015-07-08
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab.
Protein Sci., 24, 2015
3UW4
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BU of 3uw4 by Molmil
Crystal structure of cIAP1 BIR3 bound to GDC0152
Descriptor: Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ...
Authors:Maurer, B, Hymowitz, S.
Deposit date:2011-11-30
Release date:2012-02-22
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
3UW5
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BU of 3uw5 by Molmil
Crystal structure of the BIR domain of MLIAP bound to GDC0152
Descriptor: Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ...
Authors:Maurer, B, Hymowitz, S.G.
Deposit date:2011-11-30
Release date:2012-02-22
Last modified:2017-08-02
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152).
J.Med.Chem., 55, 2012
4OTF
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BU of 4otf by Molmil
Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834
Descriptor: N-{3-[6-({4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]phenyl}amino)-4-methyl-5-oxo-4,5-dihydropyrazin-2-yl]-2-methylphenyl }-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Hymowitz, S.G, Maurer, B.
Deposit date:2014-02-13
Release date:2015-01-28
Last modified:2023-12-06
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834.
Bioorg.Med.Chem.Lett., 25, 2015
3T6P
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BU of 3t6p by Molmil
IAP antagonist-induced conformational change in cIAP1 promotes E3 ligase activation via dimerization
Descriptor: Baculoviral IAP repeat-containing protein 2, ZINC ION
Authors:Dueber, E.C, Schoeffler, A.J, Lingel, A, Elliott, M, Fedorova, A.V, Giannetti, A.M, Zobel, K, Maurer, B, Varfolomeev, E, Wu, P, Wallweber, H, Hymowitz, S, Deshayes, K, Vucic, D, Fairbrother, W.J.
Deposit date:2011-07-28
Release date:2011-11-02
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Antagonists induce a conformational change in cIAP1 that promotes autoubiquitination.
Science, 334, 2011
3HL5
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BU of 3hl5 by Molmil
Crystal structure of XIAP BIR3 with CS3
Descriptor: (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide, Baculoviral IAP repeat-containing protein 4, ZINC ION
Authors:Hymowitz, S.G.
Deposit date:2009-05-26
Release date:2009-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Antagonism of c-IAP and XIAP proteins is required for efficient induction of cell death by small-molecule IAP antagonists.
Acs Chem.Biol., 4, 2009
3OJ4
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BU of 3oj4 by Molmil
Crystal structure of the A20 ZnF4, ubiquitin and UbcH5A complex
Descriptor: Tumor necrosis factor alpha-induced protein 3, Ubiquitin, Ubiquitin-conjugating enzyme E2 D1, ...
Authors:Bosanac, I, Hymowitz, S.G.
Deposit date:2010-08-20
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Ubiquitin Binding to A20 ZnF4 Is Required for Modulation of NF-κB Signaling
Mol.Cell, 40, 2010
3OJ3
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BU of 3oj3 by Molmil
Crystal structure of the A20 ZnF4 and ubiquitin complex
Descriptor: Tumor necrosis factor alpha-induced protein 3, Ubiquitin, ZINC ION
Authors:Bosanac, I, Hymowitz, S.G.
Deposit date:2010-08-20
Release date:2010-12-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Ubiquitin Binding to A20 ZnF4 Is Required for Modulation of NF-KB Signaling
Mol.Cell, 40, 2010
3PTF
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BU of 3ptf by Molmil
X-ray structure of the non-covalent complex between UbcH5A and Ubiquitin
Descriptor: Polyubiquitin-B, Ubiquitin-conjugating enzyme E2 D1
Authors:Bosanac, I, Hymowitz, S.G.
Deposit date:2010-12-02
Release date:2011-05-11
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Modulation of K11-Linkage Formation by Variable Loop Residues within UbcH5A.
J.Mol.Biol., 408, 2011
6TLC
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BU of 6tlc by Molmil
Unphosphorylated human STAT3 in complex with MS3-6 monobody
Descriptor: Monobody, Signal transducer and activator of transcription 3
Authors:La Sala, G, Lau, K, Reynaud, A, Pojer, F, Hantschel, O.
Deposit date:2019-12-02
Release date:2020-07-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Selective inhibition of STAT3 signaling using monobodies targeting the coiled-coil and N-terminal domains.
Nat Commun, 11, 2020
6BKW
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BU of 6bkw by Molmil
BTK complex with compound 12
Descriptor: GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ...
Authors:Kiefer, J.R, Eigenbrot, C, Yu, C.L.
Deposit date:2017-11-09
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BQA
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BU of 6bqa by Molmil
BRD9 bromodomain in complex with 3-(6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide
Descriptor: 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide, Bromodomain-containing protein 9
Authors:Murray, J.M, Tang, Y.
Deposit date:2017-11-27
Release date:2018-11-14
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.031 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BKE
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BU of 6bke by Molmil
BTK complex with compound 10
Descriptor: N-[2-(2-hydroxyethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BIK
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BU of 6bik by Molmil
BTK complex with compound 7
Descriptor: 4-tert-butyl-N-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridazin-3-yl)phenyl]benzamide, GLYCEROL, SULFATE ION, ...
Authors:Kiefer, J.R, Eigenbrot, C, Yu, C.L.
Deposit date:2017-11-02
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.901 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BKH
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BU of 6bkh by Molmil
BTK complex with compound 11
Descriptor: N-[2-(hydroxymethyl)-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl]-1-benzothiophene-2-carboxamide, SULFATE ION, Tyrosine-protein kinase BTK
Authors:Kiefer, J.R, Eigenbrot, C, Yu, C.L.
Deposit date:2017-11-08
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.792 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BLN
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BU of 6bln by Molmil
BTK complex with compound 13
Descriptor: GLYCEROL, N-(3-{5-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}-2,6-difluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide, SULFATE ION, ...
Authors:Kiefer, J.R, Eigenbrot, C, Yu, C.L.
Deposit date:2017-11-10
Release date:2018-11-07
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6BQD
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BU of 6bqd by Molmil
TAF1-BD2 bromodomain in complex with (E)-3-(6-(but-2-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)-N,N-dimethylbenzamide
Descriptor: 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide, Transcription initiation factor TFIID subunit 1
Authors:Murray, J.M, Tang, Y.
Deposit date:2017-11-27
Release date:2019-02-20
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.136 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
6EP9
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BU of 6ep9 by Molmil
Crystal structure of BTK kinase domain complexed with N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
Descriptor: N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide, Tyrosine-protein kinase BTK
Authors:Kuglstatter, A, Wong, A.
Deposit date:2017-10-11
Release date:2018-08-22
Last modified:2019-03-20
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J.Comput.Aided Mol.Des., 33, 2019

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