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-Guided Design of Conformationally Constrained Cyclohexane Inhibitors of Severe Acute Respiratory Syndrome Coronavirus-2 3CL Protease.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 10047-10058, Year 2021
掲載日	2021年2月2日 (構造データの登録日)
著者	Dampalla, C.S. / Kim, Y. / Bickmeier, N. / Rathnayake, A.D. / Nguyen, H.N. / Zheng, J. / Kashipathy, M.M. / Baird, M.A. / Battaile, K.P. / Lovell, S. ...Dampalla, C.S. / Kim, Y. / Bickmeier, N. / Rathnayake, A.D. / Nguyen, H.N. / Zheng, J. / Kashipathy, M.M. / Baird, M.A. / Battaile, K.P. / Lovell, S. / Perlman, S. / Chang, K.O. / Groutas, W.C.
リンク	J. Med. Chem. / PubMed:34213885
手法	X線回折
解像度	1.5 - 1.7 Å
構造データ	PDB-7lkr: 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2a 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7lks: 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7lkt: 1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-7lku: 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a) 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7lkv: 1.55 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7lkw: 1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3d (deuterated analog of inhibitor 3c) 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7lkx: 1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å
化合物	ChemComp-Y4D: (1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y5S: (1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y8Y: (1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y91: (1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-PG4: TETRAETHYLENE GLYCOL / テトラエチレングリコ-ル / 沈殿剤YM ChemComp-HOH: WATER ChemComp-Y7G: (1S,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y4P: (1R,2S)-2-((S)-2-(((((1R,2S,4S)-bicyclo[2.2.1]heptan-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y7M: (1S,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y4V: (1R,2S)-2-((S)-2-(((adamantan-1-ylmethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-FLC: CITRATE ANION / シトラ-ト ChemComp-Y4J: (1R,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y64: (1S,2S)-2-((S)-2-(((((1R,3R,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-Y8S: (1R,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y8V: (1S,2S)-2-((S)-2-(((((1R,3S,5S)-bicyclo[3.3.1]non-6-en-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-CL: Unknown entry / クロリド ChemComp-PO4: PHOSPHATE ION / ホスファ-ト ChemComp-Y51: (1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid ChemComp-Y71*: (1S,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワード	HYDROLASE/INHIBITOR / COVID-19 / PROTEASE / severe acute respiratory syndrome coronavirus 2 / SARS-CoV-2 3CL protease Inhhibitors / HYDROLASE-INHIBITOR complex