Author results

3UW4
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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:2017-08-02
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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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
4Z5R
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RONTALIZUMAB FAB BOUND TO INTERFERON-A2
Descriptor:Interferon alpha-2, anti-IFN-a antibody rontalizumab light chain, 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:2015-09-09
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab.
Protein Sci., 24, 2015
3T6P
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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
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Antagonists induce a conformational change in cIAP1 that promotes autoubiquitination.
Science, 334, 2011
4OTF
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CRYSTAL STRUCTURE OF THE KINASE DOMAIN OF BRUTON'S TYROSINE KINASE WITH GDC0834
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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
Authors:Hymowitz, S.G., Maurer, B.
Deposit date:2014-02-13
Release date:2015-01-28
Last modified:2015-04-01
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
3OJ3
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CRYSTAL STRUCTURE OF THE A20 ZNF4 AND UBIQUITIN COMPLEX
Descriptor:Ubiquitin, Tumor necrosis factor alpha-induced protein 3, ZINC ION
Authors:Bosanac, I., Hymowitz, S.G.
Deposit date:2010-08-20
Release date:2010-12-08
Last modified:2018-01-24
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
3OJ4
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CRYSTAL STRUCTURE OF THE A20 ZNF4, UBIQUITIN AND UBCH5A COMPLEX
Descriptor:Ubiquitin-conjugating enzyme E2 D1, Ubiquitin, Tumor necrosis factor alpha-induced protein 3, ...
Authors:Bosanac, I., Hymowitz, S.G.
Deposit date:2010-08-20
Release date:2010-12-08
Last modified:2018-01-24
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
3PTF
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X-RAY STRUCTURE OF THE NON-COVALENT COMPLEX BETWEEN UBCH5A AND UBIQUITIN
Descriptor:Ubiquitin-conjugating enzyme E2 D1, Polyubiquitin-B
Authors:Bosanac, I., Hymowitz, S.G.
Deposit date:2010-12-02
Release date:2011-05-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Modulation of K11-Linkage Formation by Variable Loop Residues within UbcH5A.
J.Mol.Biol., 408, 2011
3HL5
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CRYSTAL STRUCTURE OF XIAP BIR3 WITH CS3
Descriptor:Baculoviral IAP repeat-containing protein 4, ZINC ION, (3S)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-3-methyl-N-(2-pyrimidin-2-ylphenyl)-L-prolinamide
Authors:Hymowitz, S.G.
Deposit date:2009-05-26
Release date:2009-06-16
Last modified:2011-07-13
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
6BIK
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BTK COMPLEX WITH COMPOUND 7
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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, ...
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
6BKE
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BTK COMPLEX WITH COMPOUND 10
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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
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
6BKH
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BTK COMPLEX WITH COMPOUND 11
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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
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
6BKW
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BTK COMPLEX WITH COMPOUND 12
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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, ...
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
6BLN
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BTK COMPLEX WITH COMPOUND 13
Descriptor:Tyrosine-protein kinase BTK, SULFATE ION, 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, ...
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
6BQA
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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:Bromodomain-containing protein 9, 3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
Authors:Murray, J.M., Tang, Y.
Deposit date:2017-11-27
Release date:2018-11-14
Last modified:2019-03-27
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
6BQD
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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:Transcription initiation factor TFIID subunit 1, 3-{6-[(2E)-but-2-en-1-yl]-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl}-N,N-dimethylbenzamide
Authors:Murray, J.M., Tang, Y.
Deposit date:2017-11-27
Release date:2019-02-20
Last modified:2019-03-27
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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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:Tyrosine-protein kinase BTK, N-[2-methyl-3-[4-methyl-6-[4-(4-methylpiperazine-1-carbonyl)anilino]-5-oxo-pyrazin-2-yl]phenyl]-4-(1-piperidyl)benzamide
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