EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

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-HOH: WATER 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	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