タイトル | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. |
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ジャーナル・号・ページ | Sci Transl Med, Vol. 12, Year 2020 |
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掲載日 | 2020年1月9日 (構造データの登録日) |
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著者 | Rathnayake, A.D. / Zheng, J. / Kim, Y. / Perera, K.D. / Mackin, S. / Meyerholz, D.K. / Kashipathy, M.M. / Battaile, K.P. / Lovell, S. / Perlman, S. ...Rathnayake, A.D. / Zheng, J. / Kim, Y. / Perera, K.D. / Mackin, S. / Meyerholz, D.K. / Kashipathy, M.M. / Battaile, K.P. / Lovell, S. / Perlman, S. / Groutas, W.C. / Chang, K.O. |
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リンク | Sci Transl Med / PubMed:32747425 |
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手法 | X線回折 |
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解像度 | 1.65 - 2.3 Å |
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構造データ | PDB-6vgy: 2.05 A resolution structure of MERS 3CL protease in complex with inhibitor 6b 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-6vgz: 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d 手法: X-RAY DIFFRACTION / 解像度: 2.25 Å PDB-6vh0: 1.95 A resolution structure of MERS 3CL protease in complex with inhibitor 6g 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-6vh1: 2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-6vh2: 2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i 手法: X-RAY DIFFRACTION / 解像度: 2.26 Å PDB-6vh3: 2.20 A resolution structure of MERS 3CL protease in complex with inhibitor 7j 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-6w2a: 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-6xmk: 1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 7j 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å |
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化合物 | ChemComp-QZJ: N~2~-{[(trans-4-ethylcyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-QZG: N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide
ChemComp-QZD: N~2~-{[(5-ethyl-1,3-dioxan-5-yl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-QZ7: N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-QZ4: 4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
ChemComp-QYS: (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChemComp-VDJ: [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
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由来 | - middle east respiratory syndrome-related coronavirus (ウイルス)
- human sars coronavirus (ウイルス)
- severe acute respiratory syndrome coronavirus 2 (ウイルス)
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キーワード | HYDROLASE/HYDROLASE Inhibitor / PROTEASE / MERS 3CL protease Inhhibitors / HYDROLASE / HYDROLASE-HYDROLASE Inhibitor complex / severe acute respiratory syndrome coronavirus / SARS 3CL protease Inhhibitors / severe acute respiratory syndrome coronavirus 2 / SARS-CoV-2 3CL protease Inhhibitors / COVID-19 / VIRAL PROTEIN |
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