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: 34242027 DOI: 10.1021/acs.jmedchem.1c00616 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.15 Å)

Structure validation