7MNG

Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy)

Summary for 7MNG

Entry DOI	10.2210/pdb7mng/pdb
Related	7JYC 7K3T 7K40 7K6D 7K6E
Descriptor	3C-like proteinase, (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name), DIMETHYL SULFOXIDE, ... (4 entities in total)
Functional Keywords	sars-cov-2, main protease, 3clpro/mpro, vby-825, viral protein, inhibitor, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological source	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2)
Total number of polymer chains	1
Total formula weight	34988.18
Authors	Andi, B.,Kumaran, D.,Soares, A.S.,Kreitler, D.F.,Shi, W.,Jakoncic, J.,Fuchs, M.R.,Keereetaweep, J.,Shanklin, J.,McSweeney, S. (deposition date: 2021-04-30, release date: 2021-05-12, Last modification date: 2023-10-18)
Primary citation	Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Keereetaweep, J.,Jakoncic, J.,Lazo, E.O.,Shi, W.,Fuchs, M.R.,Sweet, R.M.,Shanklin, J.,Adams, P.D.,Schmidt, J.G.,Head, M.S.,McSweeney, S. Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease. Sci Rep, 12:12197-12197, 2022 Cited by PubMed: 35842458 DOI: 10.1038/s41598-022-15930-z PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.7 Å)

Structure validation