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: | 2024-10-30 | | 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: | 2024-11-13 | | 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: | 2024-11-20 | | 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: | 2024-10-23 | | 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: | 2024-10-09 | | 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: | 2024-10-23 | | 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: | 2024-10-23 | | 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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6V1B
 | | Crystal structure of the bromodomain of human BRD9 bound to I-BRD9 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 9, 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: | 2019-11-20 | | Release date: | 2020-03-11 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
J.Med.Chem., 63, 2020
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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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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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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: | 2024-11-06 | | 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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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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3PXZ
 | | CDK2 ternary complex with JWS648 and ANS | | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | | Deposit date: | 2010-12-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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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: | 2024-11-27 | | 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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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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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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3PXQ
 | | CDK2 in complex with 3 molecules of 8-anilino-1-naphthalene sulfonate | | Descriptor: | 1,2-ETHANEDIOL, 8-ANILINO-1-NAPHTHALENE SULFONATE, Cell division protein kinase 2 | | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | | Deposit date: | 2010-12-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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3PXY
 | | CDK2 in complex with inhibitor JWS648 | | Descriptor: | 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol, Cell division protein kinase 2, PHOSPHATE ION | | Authors: | Han, H, Betzi, S, Alam, R, Schonbrunn, E. | | Deposit date: | 2010-12-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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3SWG
 | | AQUIFEX AEOLICUS MurA in complex with UDP-N-acetylmuramic acid and covalent adduct of PEP with Cys124 | | 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, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2011-07-13 | | Release date: | 2012-03-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.81 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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3PXR
 | | Apo CDK2 crystallized from Jeffamine | | Descriptor: | 1,2-ETHANEDIOL, Cell division protein kinase 2 | | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | | Deposit date: | 2010-12-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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3PY0
 | | CDK2 in complex with inhibitor SU9516 | | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, 1,2-ETHANEDIOL, Cell division protein kinase 2, ... | | Authors: | Betzi, S, Alam, R, Schonbrunn, E. | | Deposit date: | 2010-12-10 | | Release date: | 2011-02-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a Potential Allosteric Ligand Binding Site in CDK2.
Acs Chem.Biol., 6, 2011
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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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