7SZA
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![BU of 7sza by Molmil](/molmil-images/mine/7sza) | |
8TJL
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![BU of 8tjl by Molmil](/molmil-images/mine/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: | 2024-03-06 | 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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8TL6
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![BU of 8tl6 by Molmil](/molmil-images/mine/8tl6) | Cryo-EM structure of DDB1deltaB-DDA1-DCAF5 | Descriptor: | DDB1- and CUL4-associated factor 5, DET1- and DDB1-associated protein 1, DNA damage-binding protein 1 | Authors: | Yue, H, Hunkeler, M, Roy Burman, S.S, Fischer, E.S. | Deposit date: | 2023-07-26 | Release date: | 2024-04-03 | Last modified: | 2024-04-17 | Method: | ELECTRON MICROSCOPY (2.63 Å) | Cite: | Targeting DCAF5 suppresses SMARCB1-mutant cancer by stabilizing SWI/SNF. Nature, 628, 2024
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5V9O
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![BU of 5v9o by Molmil](/molmil-images/mine/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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5V9L
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![BU of 5v9l by Molmil](/molmil-images/mine/5v9l) | |
5TWY
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![BU of 5twy by Molmil](/molmil-images/mine/5twy) | Structure of Maternal Embryonic Leucine Zipper Kinase | Descriptor: | 2-(benzyloxy)-4-(1H-pyrazol-4-yl)-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzamide, Maternal embryonic leucine zipper kinase | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2016-11-15 | Release date: | 2017-11-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.91 Å) | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells. Elife, 6, 2017
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5V71
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![BU of 5v71 by Molmil](/molmil-images/mine/5v71) | KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder | Descriptor: | 1-{4-[6-chloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Westover, K, Lu, J. | Deposit date: | 2017-03-17 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.228 Å) | Cite: | KRAS G12C Drug Development: Discrimination between Switch II Pocket Configurations Using Hydrogen/Deuterium-Exchange Mass Spectrometry. Structure, 25, 2017
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5TWZ
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![BU of 5twz by Molmil](/molmil-images/mine/5twz) | Structure of Maternal Embryonic Leucine Zipper Kinase | Descriptor: | 7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium, Maternal embryonic leucine zipper kinase | Authors: | Seo, H.-Y, Dhe-Paganon, S. | Deposit date: | 2016-11-15 | Release date: | 2017-11-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.631 Å) | Cite: | MELK is not necessary for the proliferation of basal-like breast cancer cells. Elife, 6, 2017
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5WA5
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![BU of 5wa5 by Molmil](/molmil-images/mine/5wa5) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Xu, X, Blacklow, S.C. | Deposit date: | 2017-06-24 | Release date: | 2018-07-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.172 Å) | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains. ACS Chem. Biol., 13, 2018
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5XV7
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![BU of 5xv7 by Molmil](/molmil-images/mine/5xv7) | SRPK1 in complex with Alectinib | Descriptor: | 1,2-ETHANEDIOL, 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile, serine-arginine (SR) protein kinase 1 | Authors: | Zeng, C, Ngo, J.C.K. | Deposit date: | 2017-06-26 | Release date: | 2018-03-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | SRPKIN-1: A Covalent SRPK1/2 Inhibitor that Potently Converts VEGF from Pro-angiogenic to Anti-angiogenic Isoform Cell Chem Biol, 25, 2018
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5YU9
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![BU of 5yu9 by Molmil](/molmil-images/mine/5yu9) | Crystal structure of EGFR 696-1022 T790M in complex with Ibrutinib | Descriptor: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Yan, X.E, Yun, C.H. | Deposit date: | 2017-11-21 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Ibrutinib targets mutant-EGFR kinase with a distinct binding conformation. Oncotarget, 7, 2016
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5ZXB
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![BU of 5zxb by Molmil](/molmil-images/mine/5zxb) | Crystal structure of ACK1 with compound 10d | Descriptor: | Activated CDC42 kinase 1, N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide | Authors: | Hong, E.M, Kim, H.L, Sim, T.B. | Deposit date: | 2018-05-18 | Release date: | 2018-09-26 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | First SAR Study for Overriding NRAS Mutant Driven Acute Myeloid Leukemia. J. Med. Chem., 61, 2018
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6P38
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![BU of 6p38 by Molmil](/molmil-images/mine/6p38) | Crystal Structure Analysis of TAF1 Bromodomain | Descriptor: | 4-{[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl]amino}-N-(1-methylpiperidin-4-yl)-3-[(propan-2-yl)oxy]benzamide, Transcription initiation factor TFIID subunit 1 | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2019-05-23 | Release date: | 2020-05-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Dual Inhibition of TAF1 and BET Bromodomains from the BI-2536 Kinase Inhibitor Scaffold. Acs Med.Chem.Lett., 10, 2019
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6P1L
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![BU of 6p1l by Molmil](/molmil-images/mine/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
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![BU of 6p1d by Molmil](/molmil-images/mine/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
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![BU of 6p8q by Molmil](/molmil-images/mine/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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6OSP
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![BU of 6osp by Molmil](/molmil-images/mine/6osp) | Crystal Structure Analysis of PIP4K2A | Descriptor: | 4-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}-N-(3-{[6-(1H-indol-3-yl)pyrimidin-4-yl]amino}phenyl)benzamide, GLYCEROL, Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha | Authors: | Seo, H.-S, Dhe-Paganon, S. | Deposit date: | 2019-05-01 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Targeting the PI5P4K Lipid Kinase Family in Cancer Using Covalent Inhibitors. Cell Chem Biol, 27, 2020
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7JXW
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![BU of 7jxw by Molmil](/molmil-images/mine/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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7JXQ
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![BU of 7jxq by Molmil](/molmil-images/mine/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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7JXI
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![BU of 7jxi by Molmil](/molmil-images/mine/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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7JXM
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![BU of 7jxm by Molmil](/molmil-images/mine/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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7JXP
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![BU of 7jxp by Molmil](/molmil-images/mine/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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7JXH
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![BU of 7jxh by Molmil](/molmil-images/mine/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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7JXL
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![BU of 7jxl by Molmil](/molmil-images/mine/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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7JXK
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![BU of 7jxk by Molmil](/molmil-images/mine/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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