8DIF

Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors

Summary for 8DIF

• Entry DOI: 10.2210/pdb8dif/pdb
• Descriptor: 3C-like proteinase nsp5, 5-bromo-3-[(naphthalen-2-yl)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: 68335.47

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; PubMed: 37354015; DOI: 10.1002/pro.4712

Experimental method

X-RAY DIFFRACTION (1.98 Å)