7MBI
Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor
Summary for 7MBI
Entry DOI | 10.2210/pdb7mbi/pdb |
Descriptor | 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide, 2,4,6-trimethylpyridine-3-carboxylic acid, ... (4 entities in total) |
Functional Keywords | viral protein, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2) |
Total number of polymer chains | 4 |
Total formula weight | 137349.62 |
Authors | Khan, M.B.,Lu, J.,Young, H.S.,Lemieux, M.J. (deposition date: 2021-03-31, release date: 2021-07-21, Last modification date: 2023-10-18) |
Primary citation | Bai, B.,Belovodskiy, A.,Hena, M.,Kandadai, A.S.,Joyce, M.A.,Saffran, H.A.,Shields, J.A.,Khan, M.B.,Arutyunova, E.,Lu, J.,Bajwa, S.K.,Hockman, D.,Fischer, C.,Lamer, T.,Vuong, W.,van Belkum, M.J.,Gu, Z.,Lin, F.,Du, Y.,Xu, J.,Rahim, M.,Young, H.S.,Vederas, J.C.,Tyrrell, D.L.,Lemieux, M.J.,Nieman, J.A. Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability. J.Med.Chem., 65:2905-2925, 2022 Cited by PubMed: 34242027DOI: 10.1021/acs.jmedchem.1c00616 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.15 Å) |
Structure validation
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