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PDB: 72 件
4UXL
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BU of 4uxl by Molmil
Structure of Human ROS1 Kinase Domain in Complex with PF-06463922
分子名称: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
登録日2014-08-25
公開日2015-03-11
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Pf-06463922 is a Potent and Selective Next-Generation Ros1/Alk Inhibitor Capable of Blocking Crizotinib-Resistant Ros1 Mutations.
Proc.Natl.Acad.Sci.USA, 112, 2015
1VR2
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BU of 1vr2 by Molmil
HUMAN VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR 2 (KDR) KINASE DOMAIN
分子名称: PROTEIN (VASCULAR ENDOTHELIAL GROWTH FACTOR RECEPTOR KINASE)
著者Mctigue, M, Wickersham, J, Pinko, C, Showalter, R, Parast, C, Tempczyk-Russell, A, Gehring, M, Mroczkowski, B, Kan, C, Villafranca, J, Appelt, K.
登録日1998-12-03
公開日2000-03-15
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of the kinase domain of human vascular endothelial growth factor receptor 2: a key enzyme in angiogenesis.
Structure Fold.Des., 7, 1999
7KJS
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BU of 7kjs by Molmil
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
5KZ0
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BU of 5kz0 by Molmil
Structure of Human Anaplastic Lymphoma Kinase in Complex With 2-[(1R)-1-{[2-amino-5-(1,3-dimethyl-1H-pyrazol-4-yl)pyridin-3-yl]oxy}ethyl]-4-fluoro-N,N-dimethylbenzamide
分子名称: 2-[(1~{R})-1-[2-azanyl-5-(1,3-dimethylpyrazol-4-yl)pyridin-3-yl]oxyethyl]-4-fluoranyl-~{N},~{N}-dimethyl-benzamide, ALK tyrosine kinase receptor
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2016-07-22
公開日2016-08-17
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]-benzoxadiazacyclotetradecine-3-carbonitrile (PF-06463922), a macrocyclic inhibitor of anaplastic lymphoma kinase (ALK) and c-ros oncogene 1 (ROS1) with preclinical brain exposure and broad-spectrum potency against ALK-resistant mutations.
J. Med. Chem., 57, 2014
7R7R
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BU of 7r7r by Molmil
Structure of Human Anaplastic Lymphoma Kinase Domain in complex with ((2~{R})-2-[5-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]-4-methyl-thiazol-2-yl]propane-1,2-diol)
分子名称: (2R)-2-[5-(6-amino-5-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propane-1,2-diol, ALK tyrosine kinase receptor
著者McTigue, M.
登録日2021-06-25
公開日2022-06-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.935 Å)
主引用文献Analysis of lorlatinib analogs reveals a roadmap for targeting diverse compound resistance mutations in ALK-positive lung cancer.
Nat Cancer, 3, 2022
7R7K
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Structure of Human Anaplastic Lymphoma Kinase Domain in complex with (4-[6-amino-5-[(1~{R})-1-[5-fluoro-2-(triazol-2-yl)phenyl]ethoxy]-3-pyridyl]isoindolin-1-one)
分子名称: 4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one, ALK tyrosine kinase receptor
著者McTigue, M.
登録日2021-06-24
公開日2022-06-29
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.831 Å)
主引用文献Analysis of lorlatinib analogs reveals a roadmap for targeting diverse compound resistance mutations in ALK-positive lung cancer.
Nat Cancer, 3, 2022
6CDT
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Structure of Human Anaplastic Lymphoma Kinase Domain
分子名称: ALK tyrosine kinase receptor
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2018-02-09
公開日2019-02-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Reviving B-Factors: Activating ALK Mutations Increase Protein Dynamics of the Unphosphorylated Kinase.
ACS Med Chem Lett, 9, 2018
8FH4
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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
分子名称: (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
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-13
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.827 Å)
主引用文献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
分子名称: (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
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-20
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.897 Å)
主引用文献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
分子名称: (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
著者McTigue, M, Johnson, E, Cronin, C.
登録日2022-12-21
公開日2023-04-05
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
2WGJ
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BU of 2wgj by Molmil
X-ray Structure of PF-02341066 bound to the kinase domain of c-Met
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Tran-Dube, M, Cui, J.J, Mroczkowski, B.
登録日2009-04-20
公開日2009-06-02
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
2WKM
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BU of 2wkm by Molmil
X-ray Structure of PHA-00665752 bound to the kinase domain of c-Met
分子名称: (3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE, HEPATOCYTE GROWTH FACTOR RECEPTOR
著者McTigue, M, Grodsky, N, Ryan, K, Cui, J.J.
登録日2009-06-15
公開日2010-08-25
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
1GTA
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BU of 1gta by Molmil
CRYSTAL STRUCTURES OF A SCHISTOSOMAL DRUG AND VACCINE TARGET: GLUTATHIONE S-TRANSFERASE FROM SCHISTOSOMA JAPONICA AND ITS COMPLEX WITH THE LEADING ANTISCHISTOSOMAL DRUG PRAZIQUANTEL
分子名称: GLUTATHIONE S-TRANSFERASE
著者Mctigue, M.A, Tainer, J.A.
登録日1994-12-01
公開日1995-02-07
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structures of a schistosomal drug and vaccine target: glutathione S-transferase from Schistosoma japonica and its complex with the leading antischistosomal drug praziquantel.
J.Mol.Biol., 246, 1995
1GTB
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BU of 1gtb by Molmil
CRYSTAL STRUCTURES OF A SCHISTOSOMAL DRUG AND VACCINE TARGET: GLUTATHIONE S-TRANSFERASE FROM SCHISTOSOMA JAPONICA AND ITS COMPLEX WITH THE LEADING ANTISCHISTOSOMAL DRUG PRAZIQUANTEL
分子名称: GLUTATHIONE S-TRANSFERASE, PRAZIQUANTEL
著者Mctigue, M.A, Tainer, J.A.
登録日1994-12-01
公開日1995-12-01
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structures of a schistosomal drug and vaccine target: glutathione S-transferase from Schistosoma japonica and its complex with the leading antischistosomal drug praziquantel.
J.Mol.Biol., 246, 1995
7MXN
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PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06939999
分子名称: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-19
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MX7
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BU of 7mx7 by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06939999
分子名称: (1S,2S,3S,5R)-3-{[6-(difluoromethyl)-5-fluoro-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy}-5-(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXA
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BU of 7mxa by Molmil
PRMT5:MEP50 complexed with inhibitor PF-06855800
分子名称: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.713 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXG
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BU of 7mxg by Molmil
PRMT5(M420T mutant):MEP50 complexed with inhibitor PF-06855800
分子名称: 7-[(5R)-5-C-(4-chloro-3-fluorophenyl)-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-19
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.395 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
7MXC
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BU of 7mxc by Molmil
PRMT5:MEP50 complexed with adenosine
分子名称: ADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5
著者McTigue, M, Deng, Y.L, Liu, W, Brooun, A.
登録日2021-05-18
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献SAM-Competitive PRMT5 Inhibitor PF-06939999 Demonstrates Antitumor Activity in Splicing Dysregulated NSCLC with Decreased Liability of Drug Resistance.
Mol.Cancer Ther., 21, 2022
2YHV
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BU of 2yhv by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase
分子名称: ALK TYROSINE KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2011-05-06
公開日2011-05-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
2XP2
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BU of 2xp2 by Molmil
Structure of the Human Anaplastic Lymphoma Kinase in Complex with Crizotinib (PF-02341066)
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Timofeevski, S, Marrone, T, Cui, J.J.
登録日2010-08-24
公開日2010-09-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure Based Drug Design of Crizotinib (Pf-02341066), a Potent and Selective Dual Inhibitor of Mesenchymal-Epithelial Transition Factor (C-met) Kinase and Anaplastic Lymphoma Kinase (Alk).
J.Med.Chem, 54, 2011
2YFX
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BU of 2yfx by Molmil
Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR
著者McTigue, M, Deng, Y, Liu, W, Brooun, A.
登録日2011-04-08
公開日2011-05-04
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib.
J.Med.Chem., 57, 2014
3ZBF
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Structure of Human ROS1 Kinase Domain in Complex with Crizotinib
分子名称: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ROS
著者McTigue, M, Deng, Y, Liu, W, Brooun, A, Stewart, A.
登録日2012-11-08
公開日2013-06-12
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Acquired Resistance to Crizotinib from a Mutation in Cd74-Ros1
N.Engl.J.Med., 368, 2013
3ZXZ
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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

 

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