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	Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL pro ).
ジャーナル・号・ページ	J. Med. Chem., Vol. 65, Page 2880-2904, Year 2022
掲載日	2021年2月5日 (構造データの登録日)
著者	Han, S.H. / Goins, C.M. / Arya, T. / Shin, W.J. / Maw, J. / Hooper, A. / Sonawane, D.P. / Porter, M.R. / Bannister, B.E. / Crouch, R.D. ...Han, S.H. / Goins, C.M. / Arya, T. / Shin, W.J. / Maw, J. / Hooper, A. / Sonawane, D.P. / Porter, M.R. / Bannister, B.E. / Crouch, R.D. / Lindsey, A.A. / Lakatos, G. / Martinez, S.R. / Alvarado, J. / Akers, W.S. / Wang, N.S. / Jung, J.U. / Macdonald, J.D. / Stauffer, S.R.
リンク	J. Med. Chem. / PubMed:34347470
手法	X線回折
解像度	1.6 - 2.2 Å
構造データ	PDB-7lmd: SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 1.96 Å PDB-7lme: SARS-CoV-2 3CLPro in complex with N-[4-[[2-(benzotriazol-1-yl)acetyl]-(3-thienylmethyl)amino]phenyl]cyclopropanecarboxamide 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-7lmf: SARS-CoV-2 3CLPro in complex with 2-(benzotriazol-1-yl)-N-[4-(1H-imidazol-4-yl)phenyl]-N-(3-thienylmethyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-7lmg: SARS-CoV-1 3CLPro in complex with N-(4-(1H-imidazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7lmh: SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(4-(pyridin-3-yl)phenyl)-N-(thiophen-3-ylmethyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7lmi: SARS-CoV-1 3CLPro in complex with N-(4-(1H-pyrazol-4-yl)phenyl)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(thiophen-3-ylmethyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 1.707 Å PDB-7lmj: SARS-CoV-1 3CLPro in complex with 2-(1H-benzo[d][1,2,3]triazol-1-yl)-N-(3-chlorobenzyl)-N-(4-(2-oxo-1,2-dihydropyridin-3-yl)phenyl)acetamide 手法: X-RAY DIFFRACTION / 解像度: 1.686 Å
化合物	ChemComp-Y6A: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-pyrazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide ChemComp-HOH: WATER ChemComp-Y6J: ~{N}-[4-[2-(benzotriazol-1-yl)ethanoyl-(thiophen-3-ylmethyl)amino]phenyl]cyclopropanecarboxamide ChemComp-Y6G: 2-(benzotriazol-1-yl)-~{N}-[4-(1~{H}-imidazol-4-yl)phenyl]-~{N}-(thiophen-3-ylmethyl)ethanamide ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-PEG: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル ChemComp-Y6D: 2-(benzotriazol-1-yl)-~{N}-(4-pyridin-3-ylphenyl)-~{N}-(thiophen-3-ylmethyl)ethanamide ChemComp-Y67: 2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(2-oxidanylidene-1~{H}-pyridin-3-yl)phenyl]ethanamide
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス) severe acute respiratory syndrome coronavirus (SARS コロナウイルス)
キーワード	VIRAL PROTEIN / hydrolase/Inhibitor / 3CLPro / SARS-CoV-2 Main Protease / SARS-CoV-2 3CLPro / Inhibitor Complex / Protease / hydrolase-Inhibitor complex / SARS-CoV-1 Main Protease