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PDB: 38 件
6CQ5
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TBK1 in Complex with Sulfone Analog of Amlexanox
分子名称: 2-amino-7-(1,1-dioxo-1lambda~6~-thian-4-yl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2018-03-14
公開日2018-12-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.354 Å)
主引用文献Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Bioorg. Med. Chem., 26, 2018
5W5V
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TBK1 co-crystal structure with amlexanox
分子名称: 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2017-06-15
公開日2018-06-27
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.645 Å)
主引用文献Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
6O5G
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BU of 6o5g by Molmil
Calmodulin in complex with isomalbrancheamide D
分子名称: (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ...
著者Beyett, T.S, Fraley, A.E, Tesmer, J.J.G.
登録日2019-03-02
公開日2019-08-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
6CQ4
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TBK1 in Complex with Cyclohexyl Analog of Amlexanox
分子名称: 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2018-03-14
公開日2018-12-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Bioorg. Med. Chem., 26, 2018
6CQ0
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BU of 6cq0 by Molmil
TBK1 in Complex with Dimethyl Amino Analog of Amlexanox
分子名称: 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2018-03-14
公開日2018-12-05
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.19 Å)
主引用文献Design, synthesis, and biological activity of substituted 2-amino-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid derivatives as inhibitors of the inflammatory kinases TBK1 and IKK epsilon for the treatment of obesity.
Bioorg. Med. Chem., 26, 2018
6EEB
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Calmodulin in complex with malbrancheamide
分子名称: (5aS,12aS,13aS)-8,9-dichloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, CALCIUM ION, Calmodulin-1, ...
著者Beyett, T.S, Fraley, A.E, Tesmer, J.J.G.
登録日2018-08-13
公開日2019-08-07
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
6BOE
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TBK1 in complex with amide-coupled tetrazole analog of amlexanox
分子名称: 2-amino-5-oxo-7-(propan-2-yl)-N-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxamide, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2017-11-19
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.598 Å)
主引用文献Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
6BNY
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TBK1 in complex with tetrazole analog of amlexanox
分子名称: 2-amino-7-(propan-2-yl)-3-(1H-tetrazol-5-yl)-5H-[1]benzopyrano[2,3-b]pyridin-5-one, Serine/threonine-protein kinase TBK1
著者Beyett, T.S, Tesmer, J.J.G.
登録日2017-11-17
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.341 Å)
主引用文献Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
6BOD
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BU of 6bod by Molmil
TBK1 in complex with ethyl ester analog of amlexanox
分子名称: Serine/threonine-protein kinase TBK1, ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate
著者Beyett, T.S, Tesmer, J.J.G.
登録日2017-11-19
公開日2018-09-26
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.197 Å)
主引用文献Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
7KXZ
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BU of 7kxz by Molmil
Active conformation of EGFR kinase in complex with BI-4020
分子名称: (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, CHLORIDE ION, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2020-12-06
公開日2022-01-19
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
7KY0
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Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020
分子名称: (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2020-12-06
公開日2022-01-19
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
7LG8
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EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, 6-ethyl-3-[[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-pyrazin e-2-carboxamide, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2021-01-19
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.93 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
7LTX
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BU of 7ltx by Molmil
EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor
分子名称: (2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2021-02-20
公開日2022-02-23
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC.
Bioorg.Med.Chem.Lett., 68, 2022
8TJL
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BU of 8tjl by Molmil
EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor
分子名称: 1-{3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)oxy]azetidin-1-yl}propan-1-one, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2023-07-22
公開日2024-02-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献ZNL0325, a Pyrazolopyrimidine-Based Covalent Probe, Demonstrates an Alternative Binding Mode for Kinases.
J.Med.Chem., 67, 2024
8GK5
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BU of 8gk5 by Molmil
EGFR(T790M/V948R) kinase in complex with osimertinib and benzimidazole allosteric inhibitor
分子名称: 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one, Epidermal growth factor receptor, ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
著者Beyett, T.S, Eck, M.J.
登録日2023-03-17
公開日2024-06-26
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Development of benzimidazole allosteric EGFR kinase inhibitors
To be published
8GB4
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EGFR(T790M/V948R) kinase in complex with benzimidazole allosteric inhibitor
分子名称: 2-[(R)-(1H-benzimidazol-2-yl)(3-fluorophenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-2,3-dihydro-1H-isoindol-1-one, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2023-02-24
公開日2024-03-13
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献EGFR(T790M/V948R) kinase in complex with benzimidazole allosteric inhibitor
To be published
7U99
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EGFR kinase in complex with a macrocyclic inhibitor
分子名称: 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, CITRATE ANION, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2022-03-10
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
7U98
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EGFR(T790M/V948R) in complex with a macrocyclic inhibitor
分子名称: 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2022-03-10
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.42 Å)
主引用文献Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
7U9A
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EGFR in complex with a macrocyclic inhibitor
分子名称: 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol, CITRATE ANION, Epidermal growth factor receptor
著者Beyett, T.S, Eck, M.J.
登録日2022-03-10
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Macrocyclization of Quinazoline-Based EGFR Inhibitors Leads to Exclusive Mutant Selectivity for EGFR L858R and Del19.
J.Med.Chem., 65, 2022
7UKV
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Wild type EGFR in complex with Lazertinib (YH25448)
分子名称: Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
著者Beyett, T.S, Pham, C, Eck, M.J, Heppner, D.E.
登録日2022-04-02
公開日2022-11-23
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448).
Acs Med.Chem.Lett., 13, 2022
7JXQ
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EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Nat Cancer, 3, 2022
7JXL
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EGFR kinase (T790M/V948R) in complex with AZ5104
分子名称: Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXP
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EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7JXM
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EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-08-27
公開日2021-09-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.192 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
7K1I
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EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063
分子名称: (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide, Epidermal growth factor receptor, MAGNESIUM ION, ...
著者Beyett, T.S, Eck, M.J.
登録日2020-09-07
公開日2021-09-15
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (3.202 Å)
主引用文献Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022

 

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