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	Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.
ジャーナル・号・ページ	J. Chem. Inf. Model., Vol. 64, Page 892-904, Year 2024
掲載日	2021年8月19日 (構造データの登録日)
著者	Albani, S. / Costanzi, E. / Hoang, G.L. / Kuzikov, M. / Frings, M. / Ansari, N. / Demitri, N. / Nguyen, T.T. / Rizzi, V. / Schulz, J.B. ...Albani, S. / Costanzi, E. / Hoang, G.L. / Kuzikov, M. / Frings, M. / Ansari, N. / Demitri, N. / Nguyen, T.T. / Rizzi, V. / Schulz, J.B. / Bolm, C. / Zaliani, A. / Carloni, P. / Storici, P. / Rossetti, G.
リンク	J. Chem. Inf. Model. / PubMed:38051605
手法	X線回折
解像度	1.47 - 1.85 Å
構造データ	PDB-7phz: Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1). 手法: X-RAY DIFFRACTION / 解像度: 1.66 Å PDB-8p54: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar MG-132. 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-8p55: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar MG-132. 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-8p56: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 150 micromolar X77. 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-8p57: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77. 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-8p58: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer R. 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-8p5a: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer R. 手法: X-RAY DIFFRACTION / 解像度: 1.66 Å PDB-8p5b: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 500 micromolar X77 enantiomer S. 手法: X-RAY DIFFRACTION / 解像度: 1.47 Å PDB-8p5c: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 millimolar X77 enantiomer S. 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-8p86: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM MG-132, from an "old" crystal. 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-8p87: Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal. 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å
化合物	ChemComp-X77: N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-CL: Unknown entry / クロリド ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-NA: Unknown entry / ナトリウムカチオン ChemComp-HOH: WATER ChemComp-ALD: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide 化合物画像なし ChemComp-9M5: Unknown entry ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-PEG*: DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワード	VIRAL PROTEIN / SARS-CoV-2 / Mpro / 3CLpro / EXSCALATE4COV / drug discovery / Elettra / X77