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 Cited by PubMed: 34995923DOI: 10.1016/j.ejmech.2021.114046 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.6 Å) |
Structure validation
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