7MLF

Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) Covalently Bound to Compound C7

Summary for 7MLF

• Entry DOI: 10.2210/pdb7mlf/pdb
• Descriptor: 3C-like proteinase, N-(4-tert-butylphenyl)-2-chloro-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]acetamide (3 entities in total)
• Functional Keywords: sars-cov-2, 3clpro, covalent 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: 33992.24

Authors

Sharon, I.,Stille, J.,Tjutrins, J.,Wang, G.,Venegas, F.A.,Hennecker, C.,Rueda, A.M.,Miron, C.E.,Pinus, S.,Labarre, A.,Patrascu, M.B.,Vlaho, D.,Huot, M.,Mittermaier, A.K.,Moitessier, N.,Schmeing, T.M. (deposition date: 2021-04-28, release date: 2021-12-22, Last modification date: 2023-10-18)

• Primary citation: Stille, J.K.,Tjutrins, J.,Wang, G.,Venegas, F.A.,Hennecker, C.,Rueda, A.M.,Sharon, I.,Blaine, N.,Miron, C.E.,Pinus, S.,Labarre, A.,Plescia, J.,Burai Patrascu, M.,Zhang, X.,Wahba, A.S.,Vlaho, D.,Huot, M.J.,Schmeing, T.M.,Mittermaier, A.K.,Moitessier, N.; Design, synthesis and in vitro evaluation of novel SARS-CoV-2 3CL pro covalent inhibitors.; Eur.J.Med.Chem., 229:114046-114046, 2021; PubMed: 34995923; DOI: 10.1016/j.ejmech.2021.114046

Experimental method

X-RAY DIFFRACTION (2.6 Å)