タイトル | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 63, Page 8296-8313, Year 2020 |
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掲載日 | 2019年6月28日 (構造データの登録日) |
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著者 | Rusere, L.N. / Lockbaum, G.J. / Henes, M. / Lee, S.K. / Spielvogel, E. / Rao, D.N. / Kosovrasti, K. / Nalivaika, E.A. / Swanstrom, R. / Kurt Yilmaz, N. ...Rusere, L.N. / Lockbaum, G.J. / Henes, M. / Lee, S.K. / Spielvogel, E. / Rao, D.N. / Kosovrasti, K. / Nalivaika, E.A. / Swanstrom, R. / Kurt Yilmaz, N. / Schiffer, C.A. / Ali, A. |
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リンク | J. Med. Chem. / PubMed:32672965 |
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手法 | X線回折 |
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解像度 | 1.8 - 2.002 Å |
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構造データ | PDB-6pjb: HIV-1 Protease NL4-3 WT in Complex with Lopinavir 手法: X-RAY DIFFRACTION / 解像度: 1.984 Å PDB-6pjc: HIV-1 Protease NL4-3 WT in Complex with LR4-41 手法: X-RAY DIFFRACTION / 解像度: 1.965 Å PDB-6pjd: HIV-1 Protease NL4-3 WT in Complex with LR2-32 手法: X-RAY DIFFRACTION / 解像度: 1.892 Å PDB-6pje: HIV-1 Protease NL4-3 WT in Complex with LR2-43 手法: X-RAY DIFFRACTION / 解像度: 1.922 Å PDB-6pjf: HIV-1 Protease NL4-3 WT in Complex with LR2-44 手法: X-RAY DIFFRACTION / 解像度: 1.94 Å PDB-6pjg: HIV-1 Protease NL4-3 WT in Complex with LR3-97 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-6pjh: HIV-1 Protease NL4-3 WT in Complex with LR3-28 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-6pji: HIV-1 Protease NL4-3 WT in Complex with LR3-43 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-6pjk: HIV-1 Protease NL4-3 WT in Complex with LR3-29 手法: X-RAY DIFFRACTION / 解像度: 2.002 Å PDB-6pjl: HIV-1 Protease NL4-3 WT in Complex with LR3-95 手法: X-RAY DIFFRACTION / 解像度: 1.993 Å PDB-6pjm: HIV-1 Protease NL4-3 WT in Complex with LR2-35 手法: X-RAY DIFFRACTION / 解像度: 1.93 Å PDB-6pjn: HIV-1 Protease NL4-3 WT in Complex with LR2-41 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-6pjo: HIV-1 Protease NL4-3 WT in Complex with LR2-42 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å |
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化合物 | ChemComp-AB1: N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE / ロピナビル / 抗レトロウイルス剤, プロテアーゼ阻害剤*YM
ChemComp-OR1: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate / [(1S,3S,4S)-1-ベンジル-3-ヒドロキシ-4-(2,6-ジメチルフェノキシアセチルアミノ)-5-フェニルペ(以下略)
ChemComp-OQY: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OPJ: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OP7: methyl [(1S)-1-cyclopentyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
ChemComp-ORV: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alanyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OQG: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OO4: methyl [(1S)-1-cyclopropyl-2-({(2S,3S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
ChemComp-OQD: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-isoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OQA: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-4-hydroxy-5-{[N-(methoxycarbonyl)-L-alloisoleucyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OQV: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-{[N-(methoxycarbonyl)-3-methyl-L-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OQP: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate
ChemComp-OQ7: methyl [(1S)-1-cyclopentyl-2-({(2S,4S,5S)-5-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl}amino)-2-oxoethyl]carbamate
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由来 | - human immunodeficiency virus 1 (ヒト免疫不全ウイルス)
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キーワード | hydrolase/hydrolase inhibitor / HIV / NL4-3 PROTEASE / DRUG RESISTANCE / PROTEASE INHIBITOR / HYDROLASE INHIBITOR COMPLEX / HYDROLASE / HYDROLASE-HYDROLASE INHIBITOR complex |
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