6VNB
 
 | | JAK2 JH1 in complex with BL2-084 | | Descriptor: | (3S)-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: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNE
 | | JAK2 JH1 in complex with Fedratinib | | Descriptor: | N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, 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 (2.32 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNC
 | | JAK2 JH1 in complex with BL2-096 | | 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: | 2020-01-29 | | Release date: | 2021-02-17 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNG
 | | JAK2 JH1 in complex with PN2-118 | | Descriptor: | N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, 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 (2.5 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNH
 | | JAK2 JH1 in complex with PN2-123 | | Descriptor: | N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide, 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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6VNF
 | | JAK2 JH1 in complex with MA9-086 | | Descriptor: | N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine, 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 (2.06 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VN8
 | | JAK2 JH1 in complex with baricitinib | | Descriptor: | Baricitinib, 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 (1.9 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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6VNJ
 | | JAK2 JH1 in complex with PN4-014 | | Descriptor: | 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-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 (1.9 Å) | | Cite: | Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
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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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5VC6
 | | crystal structure of human WEE1 kinase domain in complex with PHA-848125 | | Descriptor: | 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-03-31 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VBO
 | | CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH LRRK2-IN-1 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4, ... | | Authors: | ZHU, J.-Y, SCHONBRUNN, E. | | Deposit date: | 2017-03-30 | | Release date: | 2018-04-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
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5VC4
 | | Crystal structure of HUMAN WEE1 KINASE domain in complex with Bosutinib-isomer | | Descriptor: | 4-[(3,5-DICHLORO-4-METHOXYPHENYL)AMINO]-6-METHOXY-7-[3-(4-METHYLPIPERAZIN-1-YL)PROPOXY]QUINOLINE-3-CARBONITRILE, PHOSPHATE ION, Wee1-like protein kinase | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2017-03-30 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VDA
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-101, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1S)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-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: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD9
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-097, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 1-{6-[(1R)-1-hydroxyethyl]pyridin-2-yl}-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-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 (1.87 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VCX
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN (UNTREATED) IN COMPLEX WITH SARACATINIB | | Descriptor: | 1,2-ETHANEDIOL, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE | | 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 (2.7 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VD3
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5VCY
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH BOSUTINIB | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-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 (1.56 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VD8
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | | Descriptor: | 1,2-ETHANEDIOL, 6-{[3-chloro-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 (1.85 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VCV
 | | CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | | Authors: | Zhu, J.-Y, Martin, M.P, Schonbrunn, E. | | Deposit date: | 2017-04-01 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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5VD4
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | | Descriptor: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-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 (2.02 Å) | | Cite: | Structural basis of Wee family kinase inhibition by small molecules
to be published
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