6O5G
 
 | | Calmodulin in complex with isomalbrancheamide D | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2019-03-02 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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5W5V
 | | TBK1 co-crystal structure with amlexanox | | Descriptor: | 2-amino-7-(1-methylethyl)-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2017-06-15 | | Release date: | 2018-06-27 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.645 Å) | | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
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7KXZ
 | | Active conformation of EGFR kinase in complex with BI-4020 | | Descriptor: | (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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-12-06 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
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7KY0
 | | Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020 | | Descriptor: | (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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-12-06 | | Release date: | 2022-01-19 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Analysis of the Macrocyclic Inhibitor BI-4020 Binding to EGFR Kinase.
Chemmedchem, 2024
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7LG8
 | | EGFR (T79M/V948R) in complex with naquotinib and an allosteric inhibitor | | Descriptor: | (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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2021-01-19 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
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7LTX
 | | EGFR (T790M/V948R) in complex with quinazolinone allosteric inhibitor | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2021-02-20 | | Release date: | 2022-02-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Quinazolinones as allosteric fourth-generation EGFR inhibitors for the treatment of NSCLC.
Bioorg.Med.Chem.Lett., 68, 2022
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6CQ5
 | | TBK1 in Complex with Sulfone Analog of Amlexanox | | Descriptor: | 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 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.354 Å) | | Cite: | 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
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6CQ4
 | | TBK1 in Complex with Cyclohexyl Analog of Amlexanox | | Descriptor: | 2-amino-7-(4,4-difluorocyclohexyl)-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | 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
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6CQ0
 | | TBK1 in Complex with Dimethyl Amino Analog of Amlexanox | | Descriptor: | 2-amino-7-[3-(dimethylamino)propyl]-5-oxo-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylic acid, Serine/threonine-protein kinase TBK1 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2018-03-14 | | Release date: | 2018-12-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | 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
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6BNY
 | | TBK1 in complex with tetrazole analog of amlexanox | | Descriptor: | 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 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2017-11-17 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.341 Å) | | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
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6BOE
 | | TBK1 in complex with amide-coupled tetrazole analog of amlexanox | | Descriptor: | 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 | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2017-11-19 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.598 Å) | | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
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6BOD
 | | TBK1 in complex with ethyl ester analog of amlexanox | | Descriptor: | Serine/threonine-protein kinase TBK1, ethyl 2-amino-5-oxo-7-(propan-2-yl)-5H-[1]benzopyrano[2,3-b]pyridine-3-carboxylate | | Authors: | Beyett, T.S, Tesmer, J.J.G. | | Deposit date: | 2017-11-19 | | Release date: | 2018-09-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.197 Å) | | Cite: | Carboxylic Acid Derivatives of Amlexanox Display Enhanced Potency toward TBK1 and IKKepsilonand Reveal Mechanisms for Selective Inhibition.
Mol. Pharmacol., 94, 2018
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6EEB
 | | Calmodulin in complex with malbrancheamide | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Fraley, A.E, Tesmer, J.J.G. | | Deposit date: | 2018-08-13 | | Release date: | 2019-08-07 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Perturbation of the interactions of calmodulin with GRK5 using a natural product chemical probe.
Proc.Natl.Acad.Sci.USA, 116, 2019
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8TJL
 | | EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor | | Descriptor: | 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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2023-07-22 | | Release date: | 2024-02-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | ZNL0325, a Pyrazolopyrimidine-Based Covalent Probe, Demonstrates an Alternative Binding Mode for Kinases.
J.Med.Chem., 67, 2024
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8GB4
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8GK5
 | | EGFR(T790M/V948R) kinase in complex with osimertinib and benzimidazole allosteric inhibitor | | Descriptor: | 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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2023-03-17 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Development of benzimidazole allosteric EGFR kinase inhibitors
To be published
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7JXI
 | | EGFR kinase (T790M/V948R) in complex with PF-06747775 | | Descriptor: | Epidermal growth factor receptor, 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 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXH
 | | HER2 in complex with JBJ-08-178-01 | | Descriptor: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide, Receptor tyrosine-protein kinase erbB-2 | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer.
Cancer Res., 82, 2022
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7JXQ
 | | EGFR kinase (T790M/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | An allosteric inhibitor against the therapy-resistant mutant forms of EGFR in non-small cell lung cancer.
Nat Cancer, 3, 2022
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7JXL
 | | EGFR kinase (T790M/V948R) in complex with AZ5104 | | Descriptor: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXK
 | | EGFR kinase (T790M/V948R) in complex with PF-06747775 and JBJ-04-125-02 | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXW
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-09-063 | | Descriptor: | (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, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-09-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7K1I
 | | EGFR kinase (L858R/V948R) in complex with allosteric inhibitor JBJ-09-063 | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7K1H
 | | EGFR L858R/V948R in complex with osimertinib and allosteric inhibitor JBJ-09-063 | | Descriptor: | (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, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-09-07 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.602 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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7JXP
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and JBJ-04-125-02 | | Descriptor: | (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, ... | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-08-27 | | Release date: | 2021-09-08 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors
Nat Commun, 13, 2022
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