タイトル | Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 64, Page 17846-17865, Year 2021 |
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掲載日 | 2021年3月10日 (構造データの登録日) |
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著者 | Dampalla, C.S. / Rathnayake, A.D. / Perera, K.D. / Jesri, A.M. / Nguyen, H.N. / Miller, M.J. / Thurman, H.A. / Zheng, J. / Kashipathy, M.M. / Battaile, K.P. ...Dampalla, C.S. / Rathnayake, A.D. / Perera, K.D. / Jesri, A.M. / Nguyen, H.N. / Miller, M.J. / Thurman, H.A. / Zheng, J. / Kashipathy, M.M. / Battaile, K.P. / Lovell, S. / Perlman, S. / Kim, Y. / Groutas, W.C. / Chang, K.O. |
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リンク | J. Med. Chem. / PubMed:34865476 |
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手法 | X線回折 |
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解像度 | 1.55 - 2.2 Å |
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構造データ | PDB-7lzt: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 8b 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7lzu: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7lzv: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-7lzw: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 19b) 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-7lzx: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 1c 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7lzy: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 3c 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-7lzz: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 5c 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7m00: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 13c 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7m01: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7m02: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 17c 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-7m03: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 18c 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7m04: Structure of SARS-CoV-2 3CL protease in complex with inhibitor 21c 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å |
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化合物 | ChemComp-YMY: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YN1: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)methoxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YKM: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YKP: (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)ethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YLM: (1R,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YLS: (1S,2S)-2-((S)-2-((((4-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMG: (1S,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMD: (1R,2S)-2-((S)-2-((((4,4-dimethylcyclohexyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMJ: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMM: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1s,4S)-4-propylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMS: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YMV: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-(((((1r,4S)-4-phenylcyclohexyl)oxy)carbonyl)amino)pentanamido)-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YKA: (1R,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
ChemComp-YKD: (1S,2S)-2-((S)-2-((((2-(4,4-difluorocyclohexyl)propan-2-yl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
ChemComp-YKV: (1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YKS: (1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YL7: (1S,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
ChemComp-YKY: (1R,2S)-2-((S)-2-((((2-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl)propane-1-sulfonic acid
ChemComp-YLD: (1R,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YLJ: (1S,2S)-2-((S)-2-((((3-fluorobenzyl)oxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
ChemComp-YLV: (1R,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
ChemComp-YM1: (1S,2S)-1-hydroxy-2-((S)-4-methyl-2-((((perfluorophenyl)methoxy)carbonyl)amino)pentanamido)-3-((R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl)propane-1-sulfonic acid
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由来 | - severe acute respiratory syndrome coronavirus 2 (ウイルス)
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キーワード | HYDROLASE/INHIBITOR / COVID-19 / PROTEASE / severe acute respiratory syndrome coronavirus 2 / SARS-CoV-2 3CL protease Inhhibitors / HYDROLASE-INHIBITOR complex |
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