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	Hepatitis C virus NS3/4A inhibitors and other drug-like compounds as covalent binders of SARS-CoV-2 main protease.
ジャーナル・号・ページ	Sci Rep, Vol. 12, Page 12197-12197, Year 2022
掲載日	2020年8月30日 (構造データの登録日)
著者	Andi, B. / Kumaran, D. / Kreitler, D.F. / Soares, A.S. / Keereetaweep, J. / Jakoncic, J. / Lazo, E.O. / Shi, W. / Fuchs, M.R. / Sweet, R.M. ...Andi, B. / Kumaran, D. / Kreitler, D.F. / Soares, A.S. / Keereetaweep, J. / Jakoncic, J. / Lazo, E.O. / Shi, W. / Fuchs, M.R. / Sweet, R.M. / Shanklin, J. / Adams, P.D. / Schmidt, J.G. / Head, M.S. / McSweeney, S.
リンク	Sci Rep / PubMed:35842458
手法	X線回折
解像度	1.2 - 2.32 Å
構造データ	PDB-7jyc: Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Narlaprevir 手法: X-RAY DIFFRACTION / 解像度: 1.79 Å PDB-7k3t: Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) at 1.2 A Resolution and a Possible Capture of Zinc Binding Intermediate 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-7k40: Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Boceprevir at 1.35 A Resolution 手法: X-RAY DIFFRACTION / 解像度: 1.35 Å PDB-7k6d: SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.48 A Resolution (Cryo-protected) 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-7k6e: SARS-CoV-2 Main Protease Co-Crystal Structure with Telaprevir Determined from Crystals Grown with 40 nL Acoustically Ejected Mpro Droplets at 1.63 A Resolution (Direct Vitrification) 手法: X-RAY DIFFRACTION / 解像度: 1.63 Å PDB-7mng: Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor VBY-825 (Partial Occupancy) 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7mrr: Crystal Structure of SARS-CoV-2 Main Protease (3CLpro/Mpro) in Complex with Covalent Inhibitor Leupeptin 手法: X-RAY DIFFRACTION / 解像度: 2.32 Å
化合物	ChemComp-NNA: (1R,2S,5S)-3-[N-({1-[(tert-butylsulfonyl)methyl]cyclohexyl}carbamoyl)-3-methyl-L-valyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]pentyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide / 薬剤, 抗ウイルス剤, 阻害剤YM 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-ZN: Unknown entry ChemComp-U5G: boceprevir (bound form) ChemComp-SV6: (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide / 抗ウイルス剤, プロテアーゼ阻害剤YM ChemComp-ZL7*: (2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス) synthetic construct (人工物)
キーワード	VIRAL PROTEIN / HYDROLASE/INHIBITOR / SARS-CoV-2 / Main Protease / 3CLpro/Mpro / Narlaprevir / HYDROLASE-INHIBITOR complex / HYDROLASE / Intermediate / HYDROLASE/HYDROLASE INHIBITOR / Boceprevir / HYDROLASE-HYDROLASE INHIBITOR complex / Telaprevir / Acoustic Drop Ejection / VBY-825 / Inhibitor / Leupeptin