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5SWH
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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
5T0P
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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
5SYS
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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
5T18
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BU of 5t18 by Molmil
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
5T1S
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BU of 5t1s by Molmil
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
5T1T
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BU of 5t1t by Molmil
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
8BX6
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BU of 8bx6 by Molmil
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
8BXH
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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
8BXC
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BU of 8bxc by Molmil
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
8BX9
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BU of 8bx9 by Molmil
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
8C08
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BU of 8c08 by Molmil
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
8C0A
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BU of 8c0a by Molmil
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
8C09
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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
7PCD
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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
7QHG
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BU of 7qhg by Molmil
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
8D73
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BU of 8d73 by Molmil
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
8D76
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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
7Q7L
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JAK2 in complex with 4-(2-amino-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
Descriptor: 4-[2-azanyl-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-phenol, GLYCEROL, 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 (1.97 Å)
Cite:Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7K
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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
7Q6H
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HUMAN JAK3 KINASE DOMAIN WITH 1-(4-((2-((1-methyl-1H-pyrazol-4-yl)amino)quinazolin-8-yl)amino)piperidin-1-yl)ethan-1-one
Descriptor: 1-[4-[[2-[(1-methylpyrazol-4-yl)amino]quinazolin-8-yl]amino]piperidin-1-yl]ethanone, 1-phenylurea, SULFATE ION, ...
Authors:Chung, C.
Deposit date:2021-11-07
Release date:2022-02-02
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.749 Å)
Cite:Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7I
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JAK2 in complex with 4-{8-methoxy-2-[(1-methyl-1H-pyrazol-4-yl)amino]quinazolin-6-yl}phenol
Descriptor: 4-[8-methoxy-2-[(1-methylpyrazol-4-yl)amino]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 (1.78 Å)
Cite:Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
7Q7W
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JAK2 in complex with 4-(2-{[5-(dimethylamino)pentyl]amino}-8-{[(2S)-1-hydroxypropan-2-yl]amino}quinazolin-6-yl)-5-ethyl-2-fluorophenol
Descriptor: 4-[2-[5-(dimethylamino)pentylamino]-8-[[(2~{S})-1-oxidanylpropan-2-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluoranyl-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 (1.85 Å)
Cite:Investigation of Janus Kinase (JAK) Inhibitors for Lung Delivery and the Importance of Aldehyde Oxidase Metabolism.
J.Med.Chem., 65, 2022
8DEG
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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
7QG5
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BU of 7qg5 by Molmil
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
7QG2
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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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PDB entries from 2024-09-18

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