6VNM
 
 | | JAK2 JH1 in complex with SY5-103 | | Descriptor: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNI
 | | JAK2 JH1 in complex with PN3-115 | | Descriptor: | 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNL
 | | JAK2 JH1 in complex with SG3-179 | | Descriptor: | 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNK
 | | JAK2 JH1 in complex with PN4-073 | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VS3
 | | JAK2 JH1 in complex with BL2-057 | | Descriptor: | (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-02-10 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VSN
 | | JAK2 JH1 in complex with BL2-110 | | Descriptor: | (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2 | | Authors: | Davis, R.R, Schonbrunn, E. | | Deposit date: | 2020-02-11 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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7RN6
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5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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4E7E
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6V17
 | | Crystal structure of the bromodomain of human BRD7 bound to I-BRD9 | | Descriptor: | Bromodomain-containing protein 7, CHLORIDE ION, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | | Authors: | Karim, M.R, Chan, A, Schonbrunn, E. | | Deposit date: | 2019-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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6UZF
 | | Crystal structure of the unliganded bromodomain of human BRD9 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 9, DIMETHYL SULFOXIDE, ... | | Authors: | Karim, M.R, Chan, A, Schonbrunn, E. | | Deposit date: | 2019-11-15 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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6V0U
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 bound to bromosporine | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Bromosporine | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2019-11-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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6V1F
 | | Crystal structure of the bromodomain of human BRD7 bound to BI9564 | | Descriptor: | 4-[4-[(dimethylamino)methyl]-2,5-dimethoxy-phenyl]-2-methyl-2,7-naphthyridin-1-one, Bromodomain-containing protein 7 | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2019-11-20 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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4E7C
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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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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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8EAD
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7BJY
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to 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, Isoform 2 of Bromodomain testis-specific protein | | Authors: | Chan, A, Karim, M.R, Schonbrunn, E. | | Deposit date: | 2021-01-14 | | Release date: | 2021-08-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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8CZA
 | | Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | | Descriptor: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain testis-specific protein, SODIUM ION | | Authors: | Chan, A, Schonbrunn, E. | | Deposit date: | 2022-05-24 | | Release date: | 2022-08-03 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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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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3UOK
 | | Aurora A in complex with YL5-81-1 | | Descriptor: | 4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-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 (2.9506 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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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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3UOL
 | | Aurora A in complex with SO2-162 | | Descriptor: | 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine | | 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 (2.4 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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3KIN
 | | KINESIN (DIMERIC) FROM RATTUS NORVEGICUS | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN HEAVY CHAIN | | Authors: | Kozielski, F, Sack, S, Marx, A, Thormahlen, M, Schonbrunn, E, Biou, V, Thompson, A, Mandelkow, E.-M, Mandelkow, E. | | Deposit date: | 1997-08-25 | | Release date: | 1998-10-14 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The crystal structure of dimeric kinesin and implications for microtubule-dependent motility.
Cell(Cambridge,Mass.), 91, 1997
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