3M9F

HIV protease complexed with compound 10b

3M9F の概要

• エントリーDOI: 10.2210/pdb3m9f/pdb
• 分子名称: HIV-1 protease, N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide, CHLORIDE ION, ... (4 entities in total)
• 機能のキーワード: hiv, protease, transferase
• 由来する生物種: Human immunodeficiency virus 1
• タンパク質・核酸の鎖数: 2
• 化学式量合計: 23069.58

構造登録者

Su, H.P. (登録日: 2010-03-22, 公開日: 2010-06-30, 最終更新日: 2024-02-21)

主引用文献

Jones, K.L.,Holloway, M.K.,Su, H.P.,Carroll, S.S.,Burlein, C.,Touch, S.,DiStefano, D.J.,Sanchez, R.I.,Williams, T.M.,Vacca, J.P.,Coburn, C.A.
Epsilon substituted lysinol derivatives as HIV-1 protease inhibitors.
Bioorg.Med.Chem.Lett., 20:4065-4068, 2010

PubMed Abstract: A series of HIV-1 protease inhibitors containing an epsilon substituted lysinol backbone was synthesized. Two novel synthetic routes using N-boc-L-glutamic acid alpha-benzyl ester and 2,6-diaminopimelic acid were developed. Incorporation of this epsilon substituent enabled access to the S2 pocket of the enzyme, affording high potency inhibitors. Modeling studies and synthetic efforts suggest the potency increase is due to both conformational bias and van der Waals interactions with the S2 pocket.

PubMed: 20547452
DOI: 10.1016/j.bmcl.2010.05.082

実験手法

X-RAY DIFFRACTION (1.8 Å)