タイトル | Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors. |
---|
ジャーナル・号・ページ | Protein Sci., Vol. 32, Page e4712-e4712, Year 2023 |
---|
掲載日 | 2022年6月29日 (構造データの登録日) |
---|
著者 | Fink, E.A. / Bardine, C. / Gahbauer, S. / Singh, I. / Detomasi, T.C. / White, K. / Gu, S. / Wan, X. / Chen, J. / Ary, B. ...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. |
---|
リンク | Protein Sci. / PubMed:37354015 |
---|
手法 | X線回折 |
---|
解像度 | 1.9 - 2.59 Å |
---|
構造データ | PDB-8dib: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 2.17 Å PDB-8dic: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 2.09 Å PDB-8did: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-8die: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-8dif: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-8dig: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-8dih: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 2.12 Å PDB-8dii: Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors 手法: X-RAY DIFFRACTION / 解像度: 2.59 Å |
---|
化合物 | ChemComp-TKX: 5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
ChemComp-TNI: 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
ChemComp-U0R: 5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
ChemComp-U1J: 5-bromo-3-[(4-methyl-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
ChemComp-U1R: 5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
ChemComp-U26: (3P)-1-[(4-fluorophenyl)methyl]-3-(isoquinolin-4-yl)imidazolidine-2,4-dione
ChemComp-U2B: (1P,1'R)-1-(isoquinolin-4-yl)-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-2,5-dione
ChemComp-U2I: (2S)-N-(isoquinolin-4-yl)-2-methyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-carboxamide
|
---|
由来 | ![](img/tx_virus.gif) severe acute respiratory syndrome coronavirus 2 (ウイルス)
|
---|
キーワード | VIRAL PROTEIN / HYDROLASE/INHIBITOR / SARS-CoV2 / MPro / nsp7 / COVID-19 / HYDROLASE-INHIBITOR complex |
---|