7R9W
| LC3A in complex with Fragment 1-1 | 分子名称: | 4-phenoxybenzoic acid, GLYCEROL, Microtubule-associated proteins 1A/1B light chain 3A | 著者 | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | 登録日 | 2021-06-29 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7R9Z
| LC3A in complex with Fragment 2-3 | 分子名称: | (5-fluoro-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | 著者 | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | 登録日 | 2021-06-29 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | 主引用文献 | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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7RA0
| LC3A in complex with Fragment 2-10 | 分子名称: | (5-ethyl-2-methyl-1H-indol-3-yl)acetic acid, Microtubule-associated proteins 1A/1B light chain 3A | 著者 | Rouge, L, Steffek, M, Helgason, E, Dueber, E, Mulvihill, M. | 登録日 | 2021-06-29 | 公開日 | 2022-01-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | A Multifaceted Hit-Finding Approach Reveals Novel LC3 Family Ligands. Biochemistry, 62, 2023
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4O3T
| Zymogen HGF-beta/MET with Zymogen Activator Peptide ZAP.14 | 分子名称: | Hepatocyte growth factor, Hepatocyte growth factor receptor, PENTAETHYLENE GLYCOL, ... | 著者 | Eigenbrot, C, Landgraf, K.E, Steffek, M. | 登録日 | 2013-12-18 | 公開日 | 2014-06-04 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | 主引用文献 | An allosteric switch for pro-HGF/Met signaling using zymogen activator peptides. Nat.Chem.Biol., 10, 2014
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4O3U
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4FK6
| JAK1 kinase (JH1 domain) in complex with compound 72 | 分子名称: | N-({1-[(1R,2R,4S)-bicyclo[2.2.1]hept-2-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl}methyl)methanesulfonamide, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2012-06-12 | 公開日 | 2012-11-07 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-based discovery of C-2 substituted imidazo-pyrrolopyridine JAK1 inhibitors with improved selectivity over JAK2. Bioorg.Med.Chem.Lett., 22, 2012
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4IVD
| JAK1 kinase (JH1 domain) in complex with compound 34 | 分子名称: | 3-(trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexyl)propanenitrile, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4IVB
| JAK1 kinase (JH1 domain) in complex with the inhibitor TRANS-4-{2-[(1R)-1-HYDROXYETHYL]IMIDAZO[4,5-D]PYRROLO[2,3-B]PYRIDIN-1(6H)-YL}CYCLOHEXANECARBONITRILE | 分子名称: | Tyrosine-protein kinase JAK1, trans-4-{2-[(1R)-1-hydroxyethyl]imidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl}cyclohexanecarbonitrile | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2013-01-22 | 公開日 | 2013-05-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Identification of C-2 Hydroxyethyl Imidazopyrrolopyridines as Potent JAK1 Inhibitors with Favorable Physicochemical Properties and High Selectivity over JAK2. J.Med.Chem., 56, 2013
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4HVA
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4EHZ
| The Jak1 kinase domain in complex with inhibitor | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | 著者 | Lupardus, P.J, Steffek, M. | 登録日 | 2012-04-04 | 公開日 | 2012-07-04 | 最終更新日 | 2013-01-23 | 実験手法 | X-RAY DIFFRACTION (2.174 Å) | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4EI4
| JAK1 kinase (JH1 domain) in complex with compound 20 | 分子名称: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | 著者 | Eigenbrot, C, Steffek, M. | 登録日 | 2012-04-04 | 公開日 | 2012-07-04 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2. J.Med.Chem., 55, 2012
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4N6G
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4NBK
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4K18
| Structure of PIM-1 kinase bound to 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide | 分子名称: | 5-(4-cyanobenzyl)-N-(4-fluorophenyl)-7-hydroxypyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | 著者 | Murray, J.M, Wallweber, H, Steffek, M. | 登録日 | 2013-04-04 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.051 Å) | 主引用文献 | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design. Bioorg.Med.Chem.Lett., 23, 2013
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4K0Y
| Structure of PIM-1 kinase bound to N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | 分子名称: | N-(4-fluorophenyl)-7-hydroxy-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | 著者 | Murray, J.M, Wallweber, H, Steffek, M. | 登録日 | 2013-04-04 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.954 Å) | 主引用文献 | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design. Bioorg.Med.Chem.Lett., 23, 2013
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4NBL
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4NBN
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4N5D
| Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, Caspase-6, ... | 著者 | Murray, J.M, Steffek, M. | 登録日 | 2013-10-09 | 公開日 | 2013-12-18 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | 主引用文献 | Tailoring small molecules for an allosteric site on procaspase-6. Chemmedchem, 9, 2014
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4K1B
| Structure of PIM-1 kinase bound to N-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-((((3R,4R)-3-fluoropiperidin-4-yl)methyl)amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide | 分子名称: | N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-1 | 著者 | Murray, J.M, Wallweber, H, Steffek, M. | 登録日 | 2013-04-04 | 公開日 | 2013-05-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.082 Å) | 主引用文献 | Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design. Bioorg.Med.Chem.Lett., 23, 2013
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4N7M
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4N7J
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7MDP
| KRas G12C in complex with G-2897 | 分子名称: | 1,2-ETHANEDIOL, 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, 4-(trifluoromethyl)-1,3-benzothiazol-2-amine, ... | 著者 | Oh, A, Frank, Y, Wang, W. | 登録日 | 2021-04-05 | 公開日 | 2022-03-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Conformation-locking antibodies for the discovery and characterization of KRAS inhibitors. Nat.Biotechnol., 40, 2022
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8VW5
| Crystal structure of Cbl-b TKB bound to compound 2 | 分子名称: | CALCIUM ION, E3 ubiquitin-protein ligase CBL-B, MAGNESIUM ION, ... | 著者 | Yu, C, Murray, J, Hsu, P.L. | 登録日 | 2024-01-31 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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8VW4
| Crystal structure of Cbl-b TKB bound to compound 26 | 分子名称: | (7-methoxy-2-{2-[(1S,3S,4S)-3-(3-methoxy-2-methyl-5-nitrophenyl)-1-methyl-5-oxo-1,5-dihydroimidazo[1,5-a]pyridin-2(3H)-yl]-2-oxoethoxy}quinolin-8-yl)acetic acid, DI(HYDROXYETHYL)ETHER, E3 ubiquitin-protein ligase CBL-B, ... | 著者 | Yu, C, Murray, J, Hsu, P.L. | 登録日 | 2024-01-31 | 公開日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Optimization of a Novel DEL Hit That Binds in the Cbl-b SH2 Domain and Blocks Substrate Binding. Acs Med.Chem.Lett., 15, 2024
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3G6J
| C3b in complex with a C3b specific Fab | 分子名称: | CALCIUM ION, Complement C3 alpha chain, Complement C3 beta chain, ... | 著者 | Wiesmann, C. | 登録日 | 2009-02-06 | 公開日 | 2009-03-10 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Structural and Functional Analysis of a C3b-specific Antibody That Selectively Inhibits the Alternative Pathway of Complement J.Biol.Chem., 284, 2009
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