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

Summary for 7JYC

Descriptor3C-like proteinase, (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropyla mino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, DIMETHYL SULFOXIDE, ... (5 entities in total)
Functional Keywordssars-cov-2, main protease, 3clpro/mpro, narlaprevir, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor
Biological sourceSevere acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus)
Total number of polymer chains1
Total molecular weight34871.05
Primary citation
Andi, B.,Kumaran, D.,Kreitler, D.F.,Soares, A.S.,Shi, W.,Jakoncic, J.,Fuchs, M.R.,Keereetaweep, J.,Shanklin, J.,McSweeney, S.
Hepatitis C Virus NSP3/NSP4A Inhibitors as Promising Lead Compounds for the Design of New Covalent Inhibitors for SARS-CoV-2 3CLpro/Mpro Protease
To Be Published,
Experimental method

Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.2237 0.3% 0.4% 3.3%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
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PDB entries from 2020-09-30