タイトル | Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors. |
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ジャーナル・号・ページ | Nat Commun, Vol. 12, Page 2016-2016, Year 2021 |
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掲載日 | 2020年8月16日 (構造データの登録日) |
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著者 | Iketani, S. / Forouhar, F. / Liu, H. / Hong, S.J. / Lin, F.Y. / Nair, M.S. / Zask, A. / Huang, Y. / Xing, L. / Stockwell, B.R. ...Iketani, S. / Forouhar, F. / Liu, H. / Hong, S.J. / Lin, F.Y. / Nair, M.S. / Zask, A. / Huang, Y. / Xing, L. / Stockwell, B.R. / Chavez, A. / Ho, D.D. |
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リンク | Nat Commun / PubMed:33795671 |
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手法 | X線回折 |
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解像度 | 1.73 - 1.94 Å |
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構造データ | PDB-7jst: Crystal structure of SARS-CoV-2 3CL in apo form 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7jsu: Crystal structure of SARS-CoV-2 3CL protease in complex with GC376 手法: X-RAY DIFFRACTION / 解像度: 1.83 Å PDB-7jt0: Crystal structure of SARS-CoV-2 3CL protease in complex with MAC5576 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-7jt7: Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-7jw8: Crystal structure of SARS-CoV-2 3CL protease in complex with compound 4 in space group P1 手法: X-RAY DIFFRACTION / 解像度: 1.84 Å |
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化合物 | ChemComp-UED: N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-TG3: ethyl (4R)-4-[[(2S)-4-methyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate
ChemComp-BTB: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / ビストリス / pH緩衝剤*YM / Bis-tris methane
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由来 | - severe acute respiratory syndrome coronavirus 2 (SARSコロナウイルス2)
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キーワード | VIRAL PROTEIN (ウイルスタンパク質) / HYDROLASE (加水分解酵素) / 3CL Main Protease / HYDROLASE/INHIBITOR / SARS-CoV-2 3CL protease / HYDROLASE-INHIBITOR complex |
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