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4WA9
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BU of 4wa9 by Molmil
The crystal structure of human abl1 wild type kinase domain in complex with axitinib
Descriptor: AXITINIB, Tyrosine-protein kinase ABL1
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2014-08-28
Release date:2015-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Nature, 519, 2015
4TWP
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BU of 4twp by Molmil
The crystal structure of human abl1 T315I gatekeeper mutant kinase domain in complex with axitinib
Descriptor: AXITINIB, NICKEL (II) ION, SODIUM ION, ...
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2014-07-01
Release date:2015-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Nature, 519, 2015
6NFZ
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BU of 6nfz by Molmil
Crystal structure of diphosphorylated HPK1 kinase domain in complex with sunitinib in the active state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2019-06-26
Method:X-RAY DIFFRACTION (2.966 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6NG0
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BU of 6ng0 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with sunitinib in the inactive state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
6NFY
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BU of 6nfy by Molmil
Crystal structure of nonphosphorylated, HPK1 kinase domain in complex with sunitinib in the inactive state.
Descriptor: Mitogen-activated protein kinase kinase kinase kinase 1, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide
Authors:Johnson, E, McTigue, M, Cronin, C.N.
Deposit date:2018-12-21
Release date:2019-05-01
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Multiple conformational states of the HPK1 kinase domain in complex with sunitinib reveal the structural changes accompanying HPK1 trans-regulation.
J.Biol.Chem., 294, 2019
1PKG
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BU of 1pkg by Molmil
Structure of a c-Kit Kinase Product Complex
Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, c-kit protein
Authors:Mol, C.D, Lim, K.B, Sridhar, V, Zou, H, Chien, E.Y.T, Sang, B.-C, Nowakowski, J, Kassel, D.B, Cronin, C.N, McRee, D.E.
Deposit date:2003-06-05
Release date:2003-08-12
Last modified:2017-08-09
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure of a c-Kit Product Complex Reveals the Basis for Kinase Transactivation.
J.Biol.Chem., 278, 2003
1MP8
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BU of 1mp8 by Molmil
Crystal structure of Focal Adhesion Kinase (FAK)
Descriptor: ADENOSINE-5'-DIPHOSPHATE, focal adhesion kinase 1
Authors:Nowakowski, J, Cronin, C.N, McRee, D.E, Knuth, M.W, Nelson, C.G, Pavletich, N.P, Rodgers, J, Sang, B.-C, Scheibe, D.N, Swanson, R.V, Thompson, D.A.
Deposit date:2002-09-11
Release date:2003-09-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structures of the cancer-related Aurora-A, FAK, and EphA2 protein kinases from nanovolume crystallography
Structure, 10, 2002
1MQ4
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BU of 1mq4 by Molmil
Crystal Structure of Aurora-A Protein Kinase
Descriptor: ADENOSINE-5'-DIPHOSPHATE, AURORA-RELATED KINASE 1, MAGNESIUM ION, ...
Authors:Nowakowski, J, Cronin, C.N, McRee, D.E, Knuth, M.W, Nelson, C, Pavletich, N.P, Rodgers, J, Sang, B.-C, Scheibe, D.N, Swanson, R.V, Thompson, D.A.
Deposit date:2002-09-13
Release date:2003-09-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structures of the Cancer-Related Aurora-A, FAK and EphA2 Protein Kinases from Nanovolume Crystallography
Structure, 10, 2002
1MQB
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BU of 1mqb by Molmil
Crystal Structure of Ephrin A2 (ephA2) Receptor Protein Kinase
Descriptor: Ephrin type-A receptor 2, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Nowakowski, J, Cronin, C.N, McRee, D.E, Knuth, M.W, Nelson, C, Pavletich, N, Rogers, J, Sang, B.C, Scheibe, D.N, Swanson, R.V, Thompson, D.A.
Deposit date:2002-09-16
Release date:2003-09-16
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structures of the Cancer Related Aurora-A, FAK and EphA2 Protein Kinases from Nanovolume Crystallography
Structure, 10, 2003
1DII
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BU of 1dii by Molmil
CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE AT 2.5 A RESOLUTION
Descriptor: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, HEME C, ...
Authors:Cunane, L.M, Chen, Z.W, Shamala, N, Mathews, F.S, Cronin, C.N, McIntire, W.S.
Deposit date:1999-11-29
Release date:1999-12-08
Last modified:2021-03-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structures of the flavocytochrome p-cresol methylhydroxylase and its enzyme-substrate complex: gated substrate entry and proton relays support the proposed catalytic mechanism.
J.Mol.Biol., 295, 2000
6CZ2
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BU of 6cz2 by Molmil
Structure of the PTK6 kinase domain
Descriptor: Protein-tyrosine kinase 6
Authors:Gajiwala, K.S, Johnson, E, Cronin, C.N.
Deposit date:2018-04-07
Release date:2018-06-27
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
6D1Y
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BU of 6d1y by Molmil
Crystal structure of Tyrosine-protein kinase receptor in complex with 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide Inhibitor
Descriptor: 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide, High affinity nerve growth factor receptor
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6CZ3
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BU of 6cz3 by Molmil
Structure of the PTK6 kinase domain bound to a type I inhibitor (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
Descriptor: (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone, ACETATE ION, POTASSIUM ION, ...
Authors:Gajiwala, K.S, Johnson, E, Cronin, C.N.
Deposit date:2018-04-07
Release date:2018-06-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
6D20
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BU of 6d20 by Molmil
Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one and 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide Inhibitors
Descriptor: 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide, High affinity nerve growth factor receptor
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6CZ4
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BU of 6cz4 by Molmil
Structure of the PTK6 kinase domain bound to a type II inhibitor 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
Descriptor: 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, Protein-tyrosine kinase 6
Authors:Gajiwala, K.S, Johnson, E, Cronin, C.N.
Deposit date:2018-04-07
Release date:2018-06-20
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Small molecule inhibitors reveal PTK6 kinase is not an oncogenic driver in breast cancers.
PLoS ONE, 13, 2018
6D1Z
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BU of 6d1z by Molmil
Crystal structure of Tyrosine-protein kinase receptor in complex with 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one Inhibitor
Descriptor: 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[5-(6-aminopyridin-2-yl)-2-chlorobenzene-1-carbonyl]amino}-1-phenyl-1H-pyrazole-3-carboxamide, GLYCEROL, ...
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6DKB
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BU of 6dkb by Molmil
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 10b.
Descriptor: 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide, High affinity nerve growth factor receptor
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
6DKI
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BU of 6dki by Molmil
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 19.
Descriptor: 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide, High affinity nerve growth factor receptor
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
6DKG
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BU of 6dkg by Molmil
Crystal structure of Trk-A in complex with the Pan-Trk Kinase Inhibitor, compound 13b.
Descriptor: 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, High affinity nerve growth factor receptor
Authors:Greasley, S.E, Johnson, E, Kraus, M.L, Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
8FH4
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BU of 8fh4 by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Descriptor: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-13
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.827 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FJZ
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BU of 8fjz by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Descriptor: (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-20
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.897 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
8FKO
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BU of 8fko by Molmil
Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
Descriptor: (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1
Authors:McTigue, M, Johnson, E, Cronin, C.
Deposit date:2022-12-21
Release date:2023-04-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.104 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
1DIQ
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BU of 1diq by Molmil
CRYSTAL STRUCTURE OF P-CRESOL METHYLHYDROXYLASE WITH SUBSTRATE BOUND
Descriptor: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, HEME C, ...
Authors:Cunane, L.M, Chen, Z.W, Shamala, N, Mathews, F.S, Cronin, C.S, McIntire, W.S.
Deposit date:1999-11-29
Release date:1999-12-08
Last modified:2021-03-03
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Structures of the flavocytochrome p-cresol methylhydroxylase and its enzyme-substrate complex: gated substrate entry and proton relays support the proposed catalytic mechanism.
J.Mol.Biol., 295, 2000
5KHX
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BU of 5khx by Molmil
Crystal structure of JAK1 in complex with PF-4950736
Descriptor: Tyrosine-protein kinase JAK1, ~{N}-[3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
Authors:Han, S, Caspers, N.L.
Deposit date:2016-06-16
Release date:2016-11-09
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Development of a high-throughput crystal structure-determination platform for JAK1 using a novel metal-chelator soaking system.
Acta Crystallogr F Struct Biol Commun, 72, 2016
8FP1
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BU of 8fp1 by Molmil
PKCeta kinase domain in complex with compound 2
Descriptor: (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type
Authors:Johnson, E.
Deposit date:2023-01-03
Release date:2023-04-05
Last modified:2023-04-26
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023

 

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