タイトル | HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 62, Page 8062-8079, Year 2019 |
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掲載日 | 2019年5月14日 (構造データの登録日) |
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著者 | Rusere, L.N. / Lockbaum, G.J. / Lee, S.K. / Henes, M. / Kosovrasti, K. / Spielvogel, E. / Nalivaika, E.A. / Swanstrom, R. / Yilmaz, N.K. / Schiffer, C.A. / Ali, A. |
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リンク | J. Med. Chem. / PubMed:31386368 |
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手法 | X線回折 |
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解像度 | 1.861 - 2.035 Å |
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構造データ | PDB-6oxo: HIV-1 Protease NL4-3 WT in Complex with LR2-91 手法: X-RAY DIFFRACTION / 解像度: 2.003 Å PDB-6oxp: HIV-1 Protease NL4-3 WT in Complex with UMass3 手法: X-RAY DIFFRACTION / 解像度: 1.97 Å PDB-6oxq: HIV-1 Protease NL4-3 WT in Complex with UMass8 手法: X-RAY DIFFRACTION / 解像度: 1.89 Å PDB-6oxr: HIV-1 Protease NL4-3 WT in Complex with LR-82 手法: X-RAY DIFFRACTION / 解像度: 2.035 Å PDB-6oxs: HIV-1 Protease NL4-3 WT in Complex with LR-76 手法: X-RAY DIFFRACTION / 解像度: 1.989 Å PDB-6oxt: HIV-1 Protease NL4-3 WT in Complex with LR-84 手法: X-RAY DIFFRACTION / 解像度: 1.861 Å PDB-6oxu: HIV-1 Protease NL4-3 WT in Complex with LR-99 手法: X-RAY DIFFRACTION / 解像度: 1.861 Å PDB-6oxv: HIV-1 Protease NL4-3 WT in Complex with LR-85 手法: X-RAY DIFFRACTION / 解像度: 1.991 Å PDB-6oxw: HIV-1 Protease NL4-3 WT in Complex with LR-100 手法: X-RAY DIFFRACTION / 解像度: 1.982 Å PDB-6oxx: HIV-1 Protease NL4-3 WT in Complex with LR2-18 手法: X-RAY DIFFRACTION / 解像度: 1.962 Å PDB-6oxy: HIV-1 Protease NL4-3 WT in Complex with LR2-19 手法: X-RAY DIFFRACTION / 解像度: 1.96 Å PDB-6oxz: HIV-1 Protease NL4-3 WT in Complex with LR2-20 手法: X-RAY DIFFRACTION / 解像度: 1.961 Å PDB-6oy0: HIV-1 Protease NL4-3 WT in Complex with LR2-21 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6oy1: HIV-1 Protease NL4-3 WT in Complex with LR2-26 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-6oy2: HIV-1 Protease NL4-3 WT in Complex with LR2-25 手法: X-RAY DIFFRACTION / 解像度: 1.99 Å |
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化合物 | ChemComp-NJM: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ChemComp-K2A: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate
ChemComp-F53: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-3-[(2-ethylbutyl){[4-(hydroxymethyl)phenyl]sulfonyl}amino]-2-hydroxypropyl}carbamate
ChemComp-NJA: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ChemComp-NJ4: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
ChemComp-NEJ: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
ChemComp-NE7: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
ChemComp-NF4: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1S)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChemComp-NFJ: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[(2-ethylbutyl)({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChemComp-NF7: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChemComp-NG4: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChemComp-NJG: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChemComp-NJ7: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
ChemComp-NJ1: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
ChemComp-NJJ: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1S)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate
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由来 | ![](img/tx_virus.gif) 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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