8DIC
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Summary for 8DIC
Entry DOI | 10.2210/pdb8dic/pdb |
Descriptor | 3C-like proteinase nsp5, 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde (3 entities in total) |
Functional Keywords | sars-cov2, mpro, nsp7, covid-19, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor |
Biological source | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus) |
Total number of polymer chains | 2 |
Total formula weight | 68462.03 |
Authors | Singh, I.,Shoichet, B.K. (deposition date: 2022-06-29, release date: 2023-06-28, Last modification date: 2023-10-25) |
Primary citation | Fink, E.A.,Bardine, C.,Gahbauer, S.,Singh, I.,Detomasi, T.C.,White, K.,Gu, S.,Wan, X.,Chen, J.,Ary, B.,Glenn, I.,O'Connell, J.,O'Donnell, H.,Fajtova, P.,Lyu, J.,Vigneron, S.,Young, N.J.,Kondratov, I.S.,Alisoltani, A.,Simons, L.M.,Lorenzo-Redondo, R.,Ozer, E.A.,Hultquist, J.F.,O'Donoghue, A.J.,Moroz, Y.S.,Taunton, J.,Renslo, A.R.,Irwin, J.J.,Garcia-Sastre, A.,Shoichet, B.K.,Craik, C.S. Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. Protein Sci., 32:e4712-e4712, 2023 Cited by PubMed: 37354015DOI: 10.1002/pro.4712 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.09 Å) |
Structure validation
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