3SWI
| E. Cloacae MurA in complex with Enolpyruvyl-UDP-N-acetylgalactosamine and covalent adduct of PEP with CYS115 | Descriptor: | 2-(2-METHOXYETHOXY)ETHANOL, 2-{[(2R,3R,4R,5R,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}prop-2-enoic acid, MAGNESIUM ION, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3SWQ
| E. Cloacae MurA in complex with Enolpyruvyl-UNAG | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-07-14 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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5VBQ
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH BI2536 | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain testis-specific protein, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
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5VBP
| CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH RO3280 | Descriptor: | 1,2-ETHANEDIOL, 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4, ... | Authors: | EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E. | Deposit date: | 2017-03-30 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 2021
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5VD1
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH PHA-848125 | Descriptor: | DI(HYDROXYETHYL)ETHER, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VCZ
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Bosutinib isomer | Descriptor: | 1,2-ETHANEDIOL, 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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5VD7
| CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Structural basis of Wee family kinase inhibition by small molecules to be published
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5VCW
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Pelitinib | Descriptor: | (2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-3-cyano-7-ethoxyquinolin-6-yl}-4-(dimethylamino)but-2-enamide, 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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3TI1
| CDK2 in complex with SUNITINIB | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-19 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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3TV7
| Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 | Descriptor: | 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 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-09-19 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm, 3, 2012
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3TWJ
| Rho-associated protein kinase 1 (ROCK 1) IN COMPLEX WITH RKI1447 | Descriptor: | 1,2-ETHANEDIOL, 1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-09-21 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | 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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3UP2
| Aurora A in complex with RPM1686 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-17 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.3001 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8002 Å) | Cite: | 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 | Descriptor: | 4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9003 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3SWE
| Haemophilus influenzae MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys117 | Descriptor: | (2R)-2-{[(2R,3R,4R,5S,6R)-3-(acetylamino)-2-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}propanoic acid, GLYCEROL, SULFATE ION, ... | Authors: | Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-14 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3UP7
| Aurora A in complex with YL1-038-09 | Descriptor: | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-17 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | 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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3UO5
| Aurora A in complex with YL1-038-31 | Descriptor: | 4-{[4-(phenylamino)pyrimidin-2-yl]amino}benzoic acid, Serine/Threonine-Protein Kinase 6 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7012 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 4-[(4-{[2-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid, Aurora kinase A, ... | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5002 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3TIZ
| CDK2 in complex with NSC 111848 | Descriptor: | 1,2-ETHANEDIOL, 1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol, Cyclin-dependent kinase 2 | Authors: | Alam, R, Schonbrunn, E. | Deposit date: | 2011-08-22 | Release date: | 2012-08-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | A Novel Approach to the Discovery of Small-Molecule Ligands of CDK2. Chembiochem, 13, 2012
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3V5V
| UNLIGANDED E.CLOACAE C115D MURA | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Zhu, J.-Y, Yang, Y, Schonbrunn, E. | Deposit date: | 2011-12-16 | Release date: | 2012-03-07 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3UNK
| CDK2 in complex with inhibitor YL5-083 | Descriptor: | 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Cyclin-dependent kinase 2, PHOSPHATE ION | Authors: | Zhu, J.-Y, Martin, M.P, Alam, R, Schonbrunn, E. | Deposit date: | 2011-11-15 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | 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 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8002 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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