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	Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 17366-17383, Year 2021
掲載日	2021年6月14日 (構造データの登録日)
著者	Kneller, D.W. / Li, H. / Galanie, S. / Phillips, G. / Labbe, A. / Weiss, K.L. / Zhang, Q. / Arnould, M.A. / Clyde, A. / Ma, H. ...Kneller, D.W. / Li, H. / Galanie, S. / Phillips, G. / Labbe, A. / Weiss, K.L. / Zhang, Q. / Arnould, M.A. / Clyde, A. / Ma, H. / Ramanathan, A. / Jonsson, C.B. / Head, M.S. / Coates, L. / Louis, J.M. / Bonnesen, P.V. / Kovalevsky, A.
リンク	J. Med. Chem. / PubMed:34705466
手法	X線回折 / 中性子線回折
解像度	1.85 - 2.2 Å
構造データ	PDB-7n8c: Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040 手法: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / 解像度: 2.2 Å PDB-7rls: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rm2: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rmb: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rme: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rmt: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rmz: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-7rn4: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7rnh: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7rnk: Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å
化合物	ChemComp-YD1: 6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione ChemComp-DOD: DEUTERATED WATER / 重水 ChemComp-5YN: 6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione ChemComp-HOH: WATER ChemComp-5YJ: 6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione ChemComp-5Z7: 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione ChemComp-5Z3: 6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione ChemComp-5ZN: 2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde ChemComp-5ZJ: 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione ChemComp-H69: 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione ChemComp-5ZW: 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione ChemComp-5ZT: 6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワード	HYDROLASE / cysteine protease / inhibitor complex / protonation states / HYDROLASE/INHIBITOR / HYDROLASE-INHIBITOR complex