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7VKM
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BU of 7vkm by Molmil
Crystal structure of TrkA (G595R) kinase domain
分子名称: Tyrosine-protein kinase receptor
著者Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A.
登録日2021-09-30
公開日2021-10-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
7VKO
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Crystal structure of TrkA kinase with repotrectinib
分子名称: Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor
著者Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A.
登録日2021-09-30
公開日2021-10-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
7VKN
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Crystal structure of TrkA (G595R) kinase with repotrectinib
分子名称: Repotrectinib, SULFATE ION, Tyrosine-protein kinase receptor
著者Murray, B.W, Rogers, E, Zhai, D, Deng, W, Chen, X, Sprengeler, P.A, Zhang, X, Graber, A, Reich, S.H, Stopatschinskaja, S, Solomon, B, Besse, B, Drilon, A.
登録日2021-09-30
公開日2021-10-13
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Molecular Characteristics of Repotrectinib That Enable Potent Inhibition of TRK Fusion Proteins and Resistant Mutations.
Mol.Cancer Ther., 20, 2021
4APP
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BU of 4app by Molmil
Crystal Structure of the Human p21-Activated Kinase 4 in Complex with (S)-N-(5-(3-benzyl-1-methylpiperazine-4-carbonyl)-6,6-dimethyl-1,4,5, 6-tetrahydropyrrolo(3,4-c)pyrazol-3-yl)-3-phenoxybenzamide
分子名称: GLYCEROL, N-[6,6-dimethyl-5-[(2S)-4-methyl-2-(phenylmethyl)piperazin-1-yl]carbonyl-2,4-dihydropyrrolo[3,4-c]pyrazol-3-yl]-3-phenoxy-benzamide, SERINE/THREONINE-PROTEIN KINASE PAK 4
著者Knighton, D.D, Deng, Y.L, Wang, C, Guo, C, McAlpine, I, Zhang, J, Kephart, S, Johnson, M.C, Li, H, Bouzida, D, Yang, A, Dong, L, Marakovits, J, Tikhe, J, Richardson, P, Guo, L.C, Kania, R, Edwards, M.P, Kraynov, E, Christensen, J, Piraino, J, Lee, J, Dagostino, E, Del-Carmen, C, Smeal, T, Murray, B.W.
登録日2012-04-04
公開日2012-06-06
最終更新日2019-05-08
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Discovery of Pyrroloaminopyrazoles as Novel Pak Inhibitors.
J.Med.Chem., 55, 2012
4WA9
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BU of 4wa9 by Molmil
The crystal structure of human abl1 wild type kinase domain in complex with axitinib
分子名称: AXITINIB, Tyrosine-protein kinase ABL1
著者Johnson, E, McTigue, M, Cronin, C.N.
登録日2014-08-28
公開日2015-02-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Nature, 519, 2015
7KJS
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Crystal structure of CDK2/cyclin E in complex with PF-06873600
分子名称: 6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1
著者McTigue, M.A, He, Y, Ferre, R.A.
登録日2020-10-26
公開日2021-06-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.187 Å)
主引用文献Discovery of PF-06873600, a CDK2/4/6 Inhibitor for the Treatment of Cancer.
J.Med.Chem., 64, 2021
6XHL
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Covalent complex of SARS-CoV main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
分子名称: 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
登録日2020-06-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.471 Å)
主引用文献Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
6XHN
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Covalent complex of SARS-CoV main protease with 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
分子名称: (3S)-3-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl 2-cyanobenzoate, 1,2-ETHANEDIOL, 3C-like proteinase
著者Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
登録日2020-06-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.377 Å)
主引用文献Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
6XHO
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BU of 6xho by Molmil
Covalent complex of SARS-CoV main protease with ethyl (4R)-4-({N-[(4-methoxy-1H-indol-2-yl)carbonyl]-L-leucyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
分子名称: 1,2-ETHANEDIOL, 3C-like proteinase, ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
著者Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
登録日2020-06-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.446 Å)
主引用文献Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
6XHM
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BU of 6xhm by Molmil
Covalent complex of SARS-CoV-2 main protease with N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
分子名称: 1,2-ETHANEDIOL, 3C-like proteinase, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
著者Gajiwala, K.S, Ferre, R.A, Ryan, K, Stewart, A.E.
登録日2020-06-19
公開日2020-07-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.406 Å)
主引用文献Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19.
J.Med.Chem., 63, 2020
4TYO
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BU of 4tyo by Molmil
PPIase in complex with a non-phosphate small molecule inhibitor.
分子名称: 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine, GLYCEROL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1
著者Greasley, S.E, Ferre, R.A.
登録日2014-07-08
公開日2014-08-20
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket.
Bioorg.Med.Chem.Lett., 24, 2014
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
分子名称: AXITINIB, NICKEL (II) ION, SODIUM ION, ...
著者Johnson, E, McTigue, M, Cronin, C.N.
登録日2014-07-01
公開日2015-02-11
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Axitinib effectively inhibits BCR-ABL1(T315I) with a distinct binding conformation.
Nature, 519, 2015
5WHR
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BU of 5whr by Molmil
Discovery of a novel and selective IDO-1 inhibitor PF-06840003 and its characterization as a potential clinical candidate.
分子名称: (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE
著者Greasley, S.E, Kaiser, S.E, Feng, J.L, Stewart, A.
登録日2017-07-18
公開日2017-12-27
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
3ZXZ
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BU of 3zxz by Molmil
X-ray Structure of PF-04217903 bound to the kinase domain of c-Met
分子名称: 2-{4-[1-(QUINOLIN-6-YLMETHYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRAZIN-6-YL]-1H-PYRAZOL-1-YL}ETHANOL, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2011-08-16
公開日2011-08-31
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
3ZZE
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Crystal structure of C-MET kinase domain in complex with N'-((3Z)-4- chloro-7-methyl-2-oxo-1,2-dihydro-3H-indol-3-ylidene)-2-(4- hydroxyphenyl)propanohydrazide
分子名称: (2S)-N'-[(3R)-4-chloro-7-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-2-(4-hydroxyphenyl)propanehydrazide, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Deng, Y, Ryan, K, Cui, J.J.
登録日2011-08-31
公開日2011-09-14
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AOI
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Crystal structure of C-MET kinase domain in complex with 4-(3-((1H- pyrrolo(2,3-b)pyridin-3-yl)methyl)-(1,2,4)triazolo(4,3-b)(1,2,4) triazin-6-yl)benzonitrile
分子名称: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzenecarbonitrile, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2012-03-27
公開日2012-09-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AP7
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Crystal structure of C-MET kinase domain in complex with 4-((6-(4- fluorophenyl)-(1,2,4)triazolo(4,3-b)(1,2,4)triazin-3-yl)methyl)phenol
分子名称: 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]phenol, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Wickersham, J.
登録日2012-03-30
公開日2012-09-26
最終更新日2019-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of a Novel Class of Exquisitely Selective Mesenchymal-Epithelial Transition Factor (C-met) Protein Kinase Inhibitors and Identification of the Clinical Candidate 2-(4-(1-(Quinolin-6-Ylmethyl)-1H-[1,2, 3]Triazolo[4,5-B]Pyrazin-6-Yl)-1H-Pyrazol-1-Yl)Ethanol (Pf-04217903) for the Treatment of Cancer.
J.Med.Chem., 55, 2012
4AGD
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BU of 4agd by Molmil
CRYSTAL STRUCTURE OF VEGFR2 (JUXTAMEMBRANE AND KINASE DOMAINS) IN COMPLEX WITH SUNITINIB (SU11248) (N-2-diethylaminoethyl)-5-((Z)-(5- fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3- carboxamide)
分子名称: 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, VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2
著者McTigue, M, Deng, Y, Ryan, K, Brooun, A, Diehl, W, Stewart, A.
登録日2012-01-26
公開日2012-09-26
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Molecular Conformations, Interactions, and Properties Associated with Drug Efficiency and Clinical Performance Among Vegfr Tk Inhibitors.
Proc.Natl.Acad.Sci.USA, 109, 2012
5U6C
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Crystal structure of the Mer kinase domain in complex with a macrocyclic inhibitor
分子名称: (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase Mer
著者Gajiwala, K.S, Ferre, R.A.
登録日2016-12-07
公開日2017-07-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017
5UG9
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Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2018-10-10
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGA
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Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
分子名称: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGB
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Crystal structure of the EGFR kinase domain in complex with 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium
分子名称: 4-(4-{[2-{[(3S)-1-acetylpyrrolidin-3-yl]amino}-9-(propan-2-yl)-9H-purin-6-yl]amino}phenyl)-1-methylpiperazin-1-ium, Epidermal growth factor receptor
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UGC
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Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-08
公開日2017-03-22
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5UG8
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Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide
分子名称: Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ...
著者Gajiwala, K.S, Ferre, R.A.
登録日2017-01-07
公開日2017-03-22
最終更新日2017-04-26
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR.
J. Med. Chem., 60, 2017
5U6B
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Structure of the Axl kinase domain in complex with a macrocyclic inhibitor
分子名称: (10R)-7-amino-11-chloro-12-fluoro-1-(2-hydroxyethyl)-3,10,16-trimethyl-16,17-dihydro-1H-8,4-(azeno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one, Tyrosine-protein kinase receptor UFO
著者Gajiwala, K.S, Grodsky, N.
登録日2016-12-07
公開日2017-07-26
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献The Axl kinase domain in complex with a macrocyclic inhibitor offers first structural insights into an active TAM receptor kinase.
J. Biol. Chem., 292, 2017

 

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