4Z5R
 
 | | Rontalizumab Fab bound to Interferon-a2 | | 分子名称: | Interferon alpha-2, SULFATE ION, anti-IFN-a antibody rontalizumab heavy chain modules VH and CH1 (Fab), ... | | 著者 | Eigenbrot, C, Maurer, B, Bosanac, I. | | 登録日 | 2015-04-02 | | 公開日 | 2015-07-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Structural basis of the broadly neutralizing anti-interferon-alpha antibody rontalizumab.
Protein Sci., 24, 2015
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3UW4
 | | Crystal structure of cIAP1 BIR3 bound to GDC0152 | | 分子名称: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | | 著者 | Maurer, B, Hymowitz, S. | | 登録日 | 2011-11-30 | | 公開日 | 2012-02-22 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 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
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3UW5
 | | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | | 分子名称: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | | 著者 | Maurer, B, Hymowitz, S.G. | | 登録日 | 2011-11-30 | | 公開日 | 2012-02-22 | | 最終更新日 | 2017-08-02 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | 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
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4OTF
 | | Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834 | | 分子名称: | 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 | | 著者 | Hymowitz, S.G, Maurer, B. | | 登録日 | 2014-02-13 | | 公開日 | 2015-01-28 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Potent and selective Bruton's tyrosine kinase inhibitors: Discovery of GDC-0834.
Bioorg.Med.Chem.Lett., 25, 2015
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3T6P
 | | IAP antagonist-induced conformational change in cIAP1 promotes E3 ligase activation via dimerization | | 分子名称: | Baculoviral IAP repeat-containing protein 2, ZINC ION | | 著者 | 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. | | 登録日 | 2011-07-28 | | 公開日 | 2011-11-02 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.897 Å) | | 主引用文献 | Antagonists induce a conformational change in cIAP1 that promotes autoubiquitination.
Science, 334, 2011
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6TLC
 | | Unphosphorylated human STAT3 in complex with MS3-6 monobody | | 分子名称: | Monobody, Signal transducer and activator of transcription 3 | | 著者 | La Sala, G, Lau, K, Reynaud, A, Pojer, F, Hantschel, O. | | 登録日 | 2019-12-02 | | 公開日 | 2020-07-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Selective inhibition of STAT3 signaling using monobodies targeting the coiled-coil and N-terminal domains.
Nat Commun, 11, 2020
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3OJ4
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3OJ3
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3HL5
 | | Crystal structure of XIAP BIR3 with CS3 | | 分子名称: | (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 | | 著者 | Hymowitz, S.G. | | 登録日 | 2009-05-26 | | 公開日 | 2009-06-16 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 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
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3PTF
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6BLN
 | | BTK complex with compound 13 | | 分子名称: | 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, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-10 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BQD
 | | 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 | | 分子名称: | 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 | | 著者 | Murray, J.M, Tang, Y. | | 登録日 | 2017-11-27 | | 公開日 | 2019-02-20 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.136 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKE
 | | BTK complex with compound 10 | | 分子名称: | 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 | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L, Wang, G.X. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BIK
 | | BTK complex with compound 7 | | 分子名称: | 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, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-02 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.901 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKH
 | | BTK complex with compound 11 | | 分子名称: | 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 | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-08 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.792 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BKW
 | | BTK complex with compound 12 | | 分子名称: | 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, ... | | 著者 | Kiefer, J.R, Eigenbrot, C, Yu, C.L. | | 登録日 | 2017-11-09 | | 公開日 | 2018-11-07 | | 最終更新日 | 2019-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6BQA
 | | 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 | | 分子名称: | 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 | | 著者 | Murray, J.M, Tang, Y. | | 登録日 | 2017-11-27 | | 公開日 | 2018-11-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.031 Å) | | 主引用文献 | Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison.
J. Comput. Aided Mol. Des., 33, 2019
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6EP9
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