タイトル | HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants. |
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ジャーナル・号・ページ | J. Am. Chem. Soc., Vol. 130, Page 6099-6113, Year 2008 |
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掲載日 | 2007年7月3日 (構造データの登録日) |
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著者 | Altman, M.D. / Ali, A. / Reddy, G.S. / Nalam, M.N. / Anjum, S.G. / Cao, H. / Chellappan, S. / Kairys, V. / Fernandes, M.X. / Gilson, M.K. ...Altman, M.D. / Ali, A. / Reddy, G.S. / Nalam, M.N. / Anjum, S.G. / Cao, H. / Chellappan, S. / Kairys, V. / Fernandes, M.X. / Gilson, M.K. / Schiffer, C.A. / Rana, T.M. / Tidor, B. |
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リンク | J. Am. Chem. Soc. / PubMed:18412349 |
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手法 | X線回折 |
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解像度 | 1.8 - 2.1 Å |
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構造データ | PDB-2qhy: Crystal Structure of protease inhibitor, MIT-1-AC86 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-2qhz: Crystal structure of protease inhibitor, MIT-1-AC87 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-2qi0: Crystal structure of protease inhibitor, MIT-1-KK80 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-2qi1: Crystal structure of protease inhibitor, MIT-1-KK81 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 2 Å PDB-2qi3: Crystal structure of protease inhibitor, MIT-2-AD94 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-2qi4: Crystal structure of protease inhibitor, MIT-2-AD93 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-2qi5: Crystal structure of protease inhibitor, MIT-2-KC08 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-2qi6: Crystal structure of protease inhibitor, MIT-2-KB98 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-2qi7: Crystal structure of protease inhibitor, MIT-2-AD86 in complex with wild type HIV-1 protease 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å |
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化合物 | ChemComp-MZ1: N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE
ChemComp-MZ2: (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE
ChemComp-MZ3: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3-FLUORO-2-METHYLBENZAMIDE
ChemComp-MZ4: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(3-METHOXYPHENYL)SULFONYL](2-THIENYLMETHYL)AMINO}PROPYL]-3,4-DIHYDROXYBENZAMIDE
ChemComp-MZ5: (2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE / AD-94
ChemComp-MZ6: N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-3-HYDROXYBENZAMIDE / AD-93
ChemComp-MZ7: N~2~-ACETYL-N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(PENTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-L-VALINAMIDE
ChemComp-MZ8: N-{(1S,2R)-3-[(1,3-BENZOTHIAZOL-6-YLSULFONYL)(ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYL}-3-HYDROXYBENZAMIDE / KB-98
ChemComp-MZ9: N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{[(4-METHOXYPHENYL)SULFONYL][(2S)-2-METHYLBUTYL]AMINO}PROPYL]-4-OXOHEXANAMIDE
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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 / Drug design / HIV-1 protease / protease inhibitors |
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