タイトル | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. |
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ジャーナル・号・ページ | Acs Pharmacol Transl Sci, Vol. 6, Page 181-194, Year 2023 |
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掲載日 | 2022年1月26日 (構造データの登録日) |
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著者 | Dampalla, C.S. / Nguyen, H.N. / Rathnayake, A.D. / Kim, Y. / Perera, K.D. / Madden, T.K. / Thurman, H.A. / Machen, A.J. / Kashipathy, M.M. / Liu, L. ...Dampalla, C.S. / Nguyen, H.N. / Rathnayake, A.D. / Kim, Y. / Perera, K.D. / Madden, T.K. / Thurman, H.A. / Machen, A.J. / Kashipathy, M.M. / Liu, L. / Battaile, K.P. / Lovell, S. / Chang, K.O. / Groutas, W.C. |
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リンク | Acs Pharmacol Transl Sci / PubMed:36654747 |
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手法 | X線回折 |
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解像度 | 1.55 - 2.7 Å |
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構造データ | PDB-7tq2: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-7tq3: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-7tq4: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c 手法: X-RAY DIFFRACTION / 解像度: 2.45 Å PDB-7tq5: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 10d 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-7tq6: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d 手法: X-RAY DIFFRACTION / 解像度: 1.55 Å PDB-7tq7: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-7tq8: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-8czt: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-8czu: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-8czv: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-8czw: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-8czx: Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-8dgy: Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution) 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å |
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化合物 | ChemComp-ISG: N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide
ChemComp-IS5: N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-IRZ: N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
ChemComp-IRW: (1S,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChemComp-ITX: (1R,2S)-1-hydroxy-2-{[N-({[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
ChemComp-IT3: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
ChemComp-ITG: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
ChemComp-IRR: N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide
ChemComp-IRK: (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
ChemComp-IUB: (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
ChemComp-P8L: [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-P9R: [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-P8C: [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-PJR: [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-P8U: [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-S9U: [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
ChemComp-SD6: [(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]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 | - severe acute respiratory syndrome coronavirus 2 (ウイルス)
- middle east respiratory syndrome-related coronavirus (ウイルス)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / COVID-19 / PROTEASE / severe acute respiratory syndrome coronavirus 2 / SARS-CoV-2 3CL protease Inhhibitors / hydrolase / HYDROLASE-HYDROLASE INHIBITOR complex / MERS 3CL protease Inhhibitors |
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