1GHI
 
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9EWK
 | | Solvent organization in ultrahigh-resolution protein crystal structure at room temperature | | 分子名称: | Crambin, ETHANOL | | 著者 | Chen, J.C.-H, Gilski, M, Chang, C, Borek, D, Rosenbaum, G, Lavens, A, Otwinowski, Z, Kubicki, M, Dauter, Z, Jaskolski, M, Joachimiak, A. | | 登録日 | 2024-04-04 | | 公開日 | 2024-09-04 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (0.7 Å) | | 主引用文献 | Solvent organization in the ultrahigh-resolution crystal structure of crambin at room temperature.
Iucrj, 11, 2024
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2GVV
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2GVU
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2GVW
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2DUA
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5K00
 | | MELK in complex with NVS-MELK5 | | 分子名称: | 4-{2-[(3-methoxyphenyl)amino]-4-[(piperidin-4-yl)methoxy]pyrimidin-5-yl}-N-[2-oxo-2-(phenylamino)ethyl]benzamide, Maternal embryonic leucine zipper kinase | | 著者 | Sprague, E.R. | | 登録日 | 2016-05-17 | | 公開日 | 2017-03-01 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | "Addition" and "Subtraction": Selectivity Design for Type II Maternal Embryonic Leucine Zipper Kinase Inhibitors.
J. Med. Chem., 60, 2017
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4LI7
 | | TANKYRASE-1 complexed with small molecule inhibitor 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide | | 分子名称: | 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide, SODIUM ION, SULFATE ION, ... | | 著者 | Kirby, C.A, Stams, T. | | 登録日 | 2013-07-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
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4LI6
 | | TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide | | 分子名称: | N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide, SULFATE ION, Tankyrase-1, ... | | 著者 | Kirby, C.A, Stams, T. | | 登録日 | 2013-07-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
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4LI8
 | | TANKYRASE-1 complexed with small molecule inhibitor 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide | | 分子名称: | 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, SULFATE ION, Tankyrase-1, ... | | 著者 | Kirby, C.A, Stams, T. | | 登録日 | 2013-07-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.521 Å) | | 主引用文献 | Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
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6LSQ
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4Y1L
 | | Ubc9 Homodimer The Missing Link in Poly-SUMO Chain Formation | | 分子名称: | RWD domain-containing protein 3, SUMO-conjugating enzyme UBC9 | | 著者 | Aileen, Y.A, Ambaye, N.D, Li, Y.J, Vega, R, Bzymek, K, Williams, J.C, Hu, W, Chen, Y. | | 登録日 | 2015-02-08 | | 公開日 | 2015-05-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | RWD Domain as an E2 (Ubc9)-Interaction Module.
J.Biol.Chem., 290, 2015
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4EZ5
 | | CDK6 (monomeric) in complex with inhibitor | | 分子名称: | Cyclin-dependent kinase 6, {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone | | 著者 | Chopra, R, Xu, M. | | 登録日 | 2012-05-02 | | 公開日 | 2013-02-06 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
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3SZ9
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3FDN
 | | Structure-based drug design of novel Aurora kinase A inhibitors: Structure basis for potency and specificity | | 分子名称: | N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide, Serine/threonine-protein kinase 6 | | 著者 | Leou, J.S, Wu, J.S, Coumar, M.S, Shukla, P, Hsieh, H.P, Wu, S.Y. | | 登録日 | 2008-11-26 | | 公開日 | 2009-09-15 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
J.Med.Chem., 52, 2009
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3NUP
 | | CDK6 (monomeric) in complex with inhibitor | | 分子名称: | 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine, Cell division protein kinase 6 | | 著者 | Chopra, R. | | 登録日 | 2010-07-07 | | 公開日 | 2010-12-22 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | 4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
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3NUX
 | | CDK6 (monomeric) in complex with inhibitor | | 分子名称: | 4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine, Cell division protein kinase 6 | | 著者 | Chopra, R. | | 登録日 | 2010-07-07 | | 公開日 | 2010-12-22 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | 4-(Pyrazol-4-yl)-pyrimidines as selective inhibitors of cyclin-dependent kinase 4/6.
J.Med.Chem., 53, 2010
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6KW7
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 12 | | 分子名称: | 3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazole, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Peng, Y.H, Wu, S.Y. | | 登録日 | 2019-09-06 | | 公開日 | 2020-03-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
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6KPS
 | | Crystal structure of indoleamine 2,3-dioxygenagse 1 (IDO1) in complex with compound 36 | | 分子名称: | 1-(4-cyanophenyl)-3-[[3-(2-cyclopropylethynyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]urea, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | 著者 | Peng, Y.H, Wu, S.Y. | | 登録日 | 2019-08-16 | | 公開日 | 2020-03-25 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.249 Å) | | 主引用文献 | Unique Sulfur-Aromatic Interactions Contribute to the Binding of Potent Imidazothiazole Indoleamine 2,3-Dioxygenase Inhibitors.
J.Med.Chem., 63, 2020
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3SZB
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3SZA
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3K5U
 | | Identification, SAR Studies and X-ray Cocrystal Analysis of a Novel Furano-pyrimidine Aurora Kinase A Inhibitor | | 分子名称: | 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL, Serine/threonine-protein kinase 6 | | 著者 | Wu, J.S, Leou, J.S, Coumar, M.S, Hsieh, H.P, Wu, S.Y. | | 登録日 | 2009-10-08 | | 公開日 | 2010-10-13 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Identification, SAR studies, and X-ray co-crystallographic analysis of a novel furanopyrimidine aurora kinase A inhibitor
Chemmedchem, 5, 2010
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4HHY
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | 分子名称: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-10-10 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.3637 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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4HHZ
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | 分子名称: | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | | 登録日 | 2012-10-10 | | 公開日 | 2013-03-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.7199 Å) | | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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5EHR
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