タイトル | Fragment-based screen against HIV protease. |
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ジャーナル・号・ページ | Chem. Biol. Drug Des., Vol. 75, Page 257-268, Year 2010 |
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掲載日 | 2009年10月27日 (構造データの登録日) |
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著者 | Perryman, A.L. / Zhang, Q. / Soutter, H.H. / Rosenfeld, R. / McRee, D.E. / Olson, A.J. / Elder, J.E. / David Stout, C. |
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リンク | Chem. Biol. Drug Des. / PubMed:20659109 |
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手法 | X線回折 |
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解像度 | 1.3 - 1.8 Å |
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構造データ | PDB-3kf0: HIV Protease with fragment 4D9 bound 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-3kfn: HIV Protease (PR) with inhibitor TL-3 and fragment hit 4D9 by soaking 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-3kfp: HIV Protease (PR) with inhibitor TL-3 bound, and DMSOs in exo site 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-3kfr: HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å PDB-3kfs: HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 2F4 in the outside/top of flap 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4e43: HIV protease (PR) dimer with acetate in exo site and peptide in active site 手法: X-RAY DIFFRACTION / 解像度: 1.54 Å |
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化合物 | ChemComp-3TL: benzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate / TL3
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由来 | ![](img/tx_virus.gif) human immunodeficiency virus 1 (ヒト免疫不全ウイルス)- unidentified (未定義)
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キーワード | HYDROLASE/HYDROLASE INHIBITOR / Protease / TL-3 inhibitor / fragment hit / Aspartyl protease / HYDROLASE-HYDROLASE INHIBITOR COMPLEX / HIV-1 / EXO SITE / HYDROLASE / HIV-1 protease / fragment screen |
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