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	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors
ジャーナル・号・ページ	To Be Published
掲載日	2020年8月5日 (構造データの登録日)
著者	Fearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Zaidman, D. / Krojer, T. / Gehrtz, P. / Wild, C. ...Fearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Zaidman, D. / Krojer, T. / Gehrtz, P. / Wild, C. / Aimon, A. / Brandao-Neto, J. / Carbery, A. / Dunnett, L. / Gorrie-Stone, T.J. / Skyner, R. / London, N. / Walsh, M.A. / von Delft, F.
リンク	PubMedで検索
手法	X線回折
解像度	1.48 - 1.69 Å
構造データ	PDB-5rl0: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110) 手法: X-RAY DIFFRACTION / 解像度: 1.69 Å PDB-5rl1: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-5rl2: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) 手法: X-RAY DIFFRACTION / 解像度: 1.48 Å PDB-5rl3: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) 手法: X-RAY DIFFRACTION / 解像度: 1.51 Å PDB-5rl4: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-3 (Mpro-x3124) 手法: X-RAY DIFFRACTION / 解像度: 1.53 Å PDB-5rl5: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) 手法: X-RAY DIFFRACTION / 解像度: 1.58 Å
化合物	ChemComp-VEG: ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-HOH: WATER ChemComp-VEJ: N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide ChemComp-VEM: N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide ChemComp-VEP: N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide ChemComp-VEV: N-(4-tert-butylphenyl)-N-[(1R)-2-(methylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide ChemComp-VEY*: N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワード	HYDROLASE/HYDROLASE inhibitor / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / HYDROLASE-HYDROLASE inhibitor complex