7TFR

Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2

Summary for 7TFR

Entry DOI	10.2210/pdb7tfr/pdb
Related	7TEH
Descriptor	3C-like proteinase, (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (3 entities in total)
Functional Keywords	sars-cov-2 main protease, homodimer, cysteine protease, covalent inhibitor, hydrolase, 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	34490.45
Authors	Kovalevsky, A.,Kneller, D.W.,Coates, L. (deposition date: 2022-01-07, release date: 2022-03-02, Last modification date: 2023-10-18)
Primary citation	Kneller, D.W.,Li, H.,Phillips, G.,Weiss, K.L.,Zhang, Q.,Arnould, M.A.,Jonsson, C.B.,Surendranathan, S.,Parvathareddy, J.,Blakeley, M.P.,Coates, L.,Louis, J.M.,Bonnesen, P.V.,Kovalevsky, A. Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13:2268-, 2022 Cited by PubMed: 35477935 DOI: 10.1038/s41467-022-29915-z PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation