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	The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
ジャーナル・号・ページ	Eur. J. Med. Chem., Vol. 238, Page 114458-114458, Year 2022
掲載日	2020年11月11日 (構造データの登録日)
著者	Wang, H. / Pei, R. / Li, X. / Deng, W. / Xing, S. / Zhang, Y. / Zhang, C. / He, S. / Sun, H. / Xiao, S. ...Wang, H. / Pei, R. / Li, X. / Deng, W. / Xing, S. / Zhang, Y. / Zhang, C. / He, S. / Sun, H. / Xiao, S. / Xiong, J. / Chen, X. / Wang, Y. / Guo, Y. / Zhang, B. / Shang, L.
リンク	Eur. J. Med. Chem. / PubMed:35635946
手法	X線回折
解像度	1.639 - 2.004 Å
構造データ	PDB-7dgb: The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide 手法: X-RAY DIFFRACTION / 解像度: 1.678 Å PDB-7dgf: The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide 手法: X-RAY DIFFRACTION / 解像度: 1.639 Å PDB-7dgg: The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)hexanamide 手法: X-RAY DIFFRACTION / 解像度: 2.004 Å PDB-7dgh: The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-2-naphthamide 手法: X-RAY DIFFRACTION / 解像度: 1.968 Å PDB-7dgi: The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-4-nitrobenzamide 手法: X-RAY DIFFRACTION / 解像度: 1.898 Å PDB-7dhj: The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide 手法: X-RAY DIFFRACTION / 解像度: 1.962 Å
化合物	ChemComp-EOF: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide ChemComp-HOH: WATER ChemComp-H60: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide ChemComp-H63: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide ChemComp-H6F: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide ChemComp-H6L: ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide ChemComp-H6R: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide
由来	severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワード	HYDROLASE / Complex / inhibitor