8DIG
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
8DIG の概要
エントリーDOI | 10.2210/pdb8dig/pdb |
分子名称 | 3C-like proteinase nsp5, (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione (3 entities in total) |
機能のキーワード | sars-cov2, mpro, nsp7, covid-19, viral protein, hydrolase-inhibitor complex, hydrolase/inhibitor |
由来する生物種 | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV, SARS-CoV-2, COVID-19 virus) |
タンパク質・核酸の鎖数 | 2 |
化学式量合計 | 67986.43 |
構造登録者 | |
主引用文献 | 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 主引用文献が同じPDBエントリー |
実験手法 | X-RAY DIFFRACTION (2.45 Å) |
構造検証レポート
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