5SWH
| c-Src V281C kinase domain in complex with Rao-IV-151 | Descriptor: | (2R)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)propanami de, Proto-oncogene tyrosine-protein kinase Src | Authors: | Merritt, E.A, Dieter, E.M. | Deposit date: | 2016-08-08 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A combined approach reveals a regulatory mechanism coupling Src's kinase activity, localization, and phosphotransferase-independent functions Mol.Cell, 2019
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5T0P
| c-Src kinase domain in complex with Rao-IV-151 | Descriptor: | (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Dieter, E.M, Merritt, E.A, Maly, D.J. | Deposit date: | 2016-08-16 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A chemical genetic method for conformation-selective kinase inhibition To Be Published
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5SYS
| c-Src V281C bound to N-[3-({6-[(1E)-2-cyano-3-(methylamino)-3-oxoprop-1-en-1-yl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide inhibitor | Descriptor: | N-[3-({6-[(2S)-2-cyano-3-(methylamino)-3-oxopropyl]-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethynyl)-4-methylphenyl]-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Dieter, E.M, Merritt, E.A, Maly, D.J. | Deposit date: | 2016-08-11 | Release date: | 2017-08-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A combined approach reveals a regulatory mechanism coupling Src's kinase activity, localization, and phosphotransferase-independent functions Mol.Cell, 2019
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5T18
| Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | Descriptor: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | Authors: | Muckelbauer, J.K. | Deposit date: | 2016-08-18 | Release date: | 2017-03-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J. Med. Chem., 59, 2016
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5T1S
| Irak4 kinase - compound 1 co-structure | Descriptor: | 5-[3-(3,5-dimethylphenyl)-4-[4-(methylamino)butyl]quinolin-6-yl]pyridin-3-ol, Interleukin-1 receptor-associated kinase 4 | Authors: | Fischmann, T.O. | Deposit date: | 2016-08-22 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Bioorg. Med. Chem. Lett., 27, 2017
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5T1T
| Irak4 kinase - compound 1 co-structure | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(6-nitroquinazolin-4-yl)oxy-cyclohexan-1-amine | Authors: | Fischmann, T.O. | Deposit date: | 2016-08-22 | Release date: | 2017-05-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Identification of quinazoline based inhibitors of IRAK4 for the treatment of inflammation. Bioorg. Med. Chem. Lett., 27, 2017
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8BX6
| Crystal structure of JAK2 JH1 in complex with cerdulatinib | Descriptor: | Cerdulatinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BXH
| Crystal structure of JAK2 JH1 in complex with momelotinib | Descriptor: | MALONATE ION, Momelotinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BXC
| Crystal structure of JAK2 JH1 in complex with itacitinib | Descriptor: | Itacitinib, MALONATE ION, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BX9
| Crystal structure of JAK2 JH1 in complex with ilginatinib | Descriptor: | DIMETHYL SULFOXIDE, Ilginatinib, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T. | Deposit date: | 2022-12-08 | Release date: | 2023-12-20 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8C08
| Crystal structure of JAK2 JH2-K539L | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Haikarainen, T. | Deposit date: | 2022-12-16 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Molecular basis of JAK2 activation in erythropoietin receptor and pathogenic JAK2 signaling. Sci Adv, 10, 2024
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8C0A
| Crystal structure of JAK2 JH2-R683S | Descriptor: | 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one, GLYCEROL, Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-12-16 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Molecular basis of JAK2 activation in erythropoietin receptor and pathogenic JAK2 signaling. Sci Adv, 10, 2024
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8C09
| Crystal structure of JAK2 JH2-I559F | Descriptor: | Tyrosine-protein kinase JAK2 | Authors: | Haikarainen, T, Silvennoinen, O. | Deposit date: | 2022-12-16 | Release date: | 2023-12-27 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular basis of JAK2 activation in erythropoietin receptor and pathogenic JAK2 signaling. Sci Adv, 10, 2024
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7PCD
| HER2 IN COMPLEX WITH A COVALENT INHIBITOR | Descriptor: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one, Receptor tyrosine-protein kinase erbB-2 | Authors: | Bader, G. | Deposit date: | 2021-08-03 | Release date: | 2022-07-27 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery of potent and selective HER2 inhibitors with efficacy against HER2 exon 20 insertion-driven tumors, which preserve wild-type EGFR signaling. Nat Cancer, 3, 2022
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7QHG
| LIM domain kinase 2 (LIMK2) in complex with TH-470 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide, LIM domain kinase 2 | Authors: | Mathea, S, Salah, E, Hanke, T, Knapp, S. | Deposit date: | 2021-12-12 | Release date: | 2021-12-22 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes. J.Med.Chem., 65, 2022
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8D73
| Crystal Structure of EGFR LRTM with compound 7 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[4-(methylamino)-1-(propan-2-yl)pyrido[3,4-d]pyridazin-7-yl]amino}pyrimidin-2-yl)piperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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8D76
| Crystal Structure of EGFR LRTM with compound 24 | Descriptor: | (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol, Epidermal growth factor receptor, GLYCEROL | Authors: | Kim, J.L. | Deposit date: | 2022-06-07 | Release date: | 2022-07-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of BLU-945, a Reversible, Potent, and Wild-Type-Sparing Next-Generation EGFR Mutant Inhibitor for Treatment-Resistant Non-Small-Cell Lung Cancer. J.Med.Chem., 65, 2022
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7Q7L
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7Q7K
| JAK2 in complex with 4-(2-amino-8-methoxyquinazolin-6-yl)phenol | Descriptor: | 4-(2-azanyl-8-methoxy-quinazolin-6-yl)phenol, Tyrosine-protein kinase JAK2 | Authors: | Rowland, P. | Deposit date: | 2021-11-09 | Release date: | 2022-02-02 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism. J.Med.Chem., 65, 2022
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7Q6H
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7Q7I
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7Q7W
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8DEG
| Crystal structure of DLK in complex with inhibitor DN0011197 | Descriptor: | Mitogen-activated protein kinase kinase kinase 12, methyl (1S,4S)-5-{(4P)-4-[5-amino-6-(difluoromethoxy)pyrazin-2-yl]-6-[(1R,4R)-2-azabicyclo[2.1.1]hexan-2-yl]pyridin-2-yl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate | Authors: | Srivastava, A, Lexa, K, de Vicente, J. | Deposit date: | 2022-06-20 | Release date: | 2022-12-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of Potent and Selective Dual Leucine Zipper Kinase/Leucine Zipper-Bearing Kinase Inhibitors with Neuroprotective Properties in In Vitro and In Vivo Models of Amyotrophic Lateral Sclerosis. J.Med.Chem., 65, 2022
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7QG5
| IRAK4 in complex with inhibitor | Descriptor: | 4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-6-pyrimidin-5-yl-pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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7QG2
| IRAK4 in complex with inhibitor | Descriptor: | 6-methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | Deposit date: | 2021-12-07 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.031 Å) | Cite: | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors. Bioorg.Med.Chem., 63, 2022
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