8D89
| Crystal structure of a novel GH5 enzyme retrieved from capybara gut metagenome | 分子名称: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, ACETATE ION, CHLORIDE ION, ... | 著者 | Martins, M.P, Morais, M.A.B, Murakami, M.T. | 登録日 | 2022-06-08 | 公開日 | 2022-11-02 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Glycoside hydrolase subfamily GH5_57 features a highly redesigned catalytic interface to process complex hetero-beta-mannans. Acta Crystallogr D Struct Biol, 78, 2022
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4KD1
| CDK2 in complex with Dinaciclib | 分子名称: | 1,2-ETHANEDIOL, 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 2 | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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4KCX
| BRDT in complex with Dinaciclib | 分子名称: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Bromodomain testis-specific protein, CHLORIDE ION | 著者 | Martin, M.P, Schonbrunn, E. | 登録日 | 2013-04-24 | 公開日 | 2013-09-18 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains. Acs Chem.Biol., 8, 2013
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7PX5
| ATAD2 in complex with 1-Methyl-2-quinolone | 分子名称: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | 著者 | Martin, M.P, Noble, M.E.N. | 登録日 | 2021-10-07 | 公開日 | 2022-11-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | Exiting the tunnel of uncertainty: crystal soak to validated hit. Acta Crystallogr D Struct Biol, 78, 2022
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3UO5
| Aurora A in complex with YL1-038-31 | 分子名称: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Serine/Threonine-Protein Kinase 6 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.7012 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOD
| Aurora A in complex with RPM1693 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A, ... | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.5002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UO6
| Aurora A in complex with YL5-083 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOJ
| Aurora A in complex with RPM1715 | 分子名称: | 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9003 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UP2
| Aurora A in complex with RPM1686 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-17 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3001 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UNZ
| Aurora A in Complex with RPM1679 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOH
| Aurora A in complex with RPM1722 | 分子名称: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8002 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOK
| Aurora A in complex with YL5-81-1 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9506 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOL
| Aurora A in complex with SO2-162 | 分子名称: | 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UO4
| Aurora A in complex with RPM1680 | 分子名称: | 1,2-ETHANEDIOL, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-16 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3TWJ
| Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | 分子名称: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-09-21 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | RKI-1447 Is a Potent Inhibitor of the Rho-Associated ROCK Kinases with Anti-Invasive and Antitumor Activities in Breast Cancer. Cancer Res., 72, 2012
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3UNJ
| CDK2 in complex with inhibitor YL1-038-31 | 分子名称: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | 著者 | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | 登録日 | 2011-11-15 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9001 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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4EZ7
| CDK2 in complex with staurosporine and 2 molecules of 8-anilino-1-naphthalene sulfonic acid | 分子名称: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cyclin-dependent kinase 2, ... | 著者 | Alam, R, Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-05-02 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | 主引用文献 | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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5LRQ
| BRD4 in complex with ERK5 inhibitor XMD8-92 | 分子名称: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | 著者 | Martin, M.P, Noble, M.E.M. | 登録日 | 2016-08-19 | 公開日 | 2017-08-30 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Identification of a novel orally bioavailable ERK5 inhibitor with selectivity over p38 alpha and BRD4. Eur.J.Med.Chem., 178, 2019
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7JVI
| Crystal structure of a beta-helix domain retrieved from capybara gut metagenome | 分子名称: | Beta-helix domain, CALCIUM ION | 著者 | Martins, M.P, Genoroso, W.C, Domingues, M.N, Persinoti, G.F, Morais, M.A.B, Murakami, M.T. | 登録日 | 2020-08-21 | 公開日 | 2021-09-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Gut microbiome of the largest living rodent harbors unprecedented enzymatic systems to degrade plant polysaccharides. Nat Commun, 13, 2022
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3UNK
| CDK2 in complex with inhibitor YL5-083 | 分子名称: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | 著者 | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | 登録日 | 2011-11-15 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UP7
| Aurora A in complex with YL1-038-09 | 分子名称: | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-11-17 | 公開日 | 2012-01-25 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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3V8S
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3TV7
| Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 | 分子名称: | 1,2-ETHANEDIOL, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2011-09-19 | 公開日 | 2012-02-15 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm, 3, 2012
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4DEA
| Aurora A in complex with YL1-038-18 | 分子名称: | 1,2-ETHANEDIOL, 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-01-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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4DEB
| Aurora A in complex with RK2-17-01 | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide, Aurora kinase A | 著者 | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | 登録日 | 2012-01-20 | 公開日 | 2012-08-22 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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