8QKD
 
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8QAC
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8QAI
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8QAF
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6XL4
 | | EGFR(T790M/V948R) in complex with AZD9291 and DDC4002 | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Beyett, T.S, Eck, M.J. | | Deposit date: | 2020-06-28 | | Release date: | 2021-06-30 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Molecular basis for cooperative binding and synergy of ATP-site and allosteric EGFR inhibitors.
Nat Commun, 13, 2022
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5V9L
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5V9O
 | | KRAS G12C inhibitor | | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Westover, K, Lu, J. | | Deposit date: | 2017-03-23 | | Release date: | 2017-08-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Potent and Selective Covalent Quinazoline Inhibitors of KRAS G12C.
Cell Chem Biol, 24, 2017
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6P1L
 | | Crystal structure of EGFR in complex with EAI045 | | Descriptor: | (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, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-20 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6P1D
 | | Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6P8Q
 | | EGFR in complex with a dihydrodibenzodiazepinone allosteric inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Yun, C.H, Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-06-07 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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5EBT
 | | Tankyrase 1 with Phthalazinone 2 | | Descriptor: | (R,R)-2,3-BUTANEDIOL, 4-[bis(fluoranyl)-[3-[[(6~{S})-6-methyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one, Tankyrase-1, ... | | Authors: | Kazmirski, S.L, Johannes, J. | | Deposit date: | 2015-10-19 | | Release date: | 2016-03-02 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery of AZ0108, an orally bioavailable phthalazinone PARP inhibitor that blocks centrosome clustering.
Bioorg.Med.Chem.Lett., 25, 2015
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7JQ2
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI5 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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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: | 2023-10-18 | | 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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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: | 2023-10-18 | | 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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7JXM
 | | EGFR kinase (T790M/V948R) in complex with osimertinib and EAI045 | | Descriptor: | (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, ... | | 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 (2.192 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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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: | 2023-10-18 | | 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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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: | 2023-10-18 | | 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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7JPZ
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI1 | | Descriptor: | (phenylmethyl) N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ5
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI8 | | Descriptor: | 3C-like proteinase, N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JQ3
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI6 | | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Yang, K, Liu, W. | | Deposit date: | 2020-08-10 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A Quick Route to Multiple Highly Potent SARS-CoV-2 Main Protease Inhibitors*.
Chemmedchem, 16, 2021
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7JPY
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