Discovery of a novel binding trench in HIV integrase

被引：266

作者：

Schames, JR ^{[1
]}

Henchman, RH

Siegel, JS

Sotriffer, CA

Ni, HH

McCammon, JA

机构：

[1] Univ Calif San Diego, Howard Hughes Med Inst, Dept Pharmacol, La Jolla, CA 92093 USA

[2] Univ Calif San Diego, Howard Hughes Med Inst, Dept Chem & Biochem, La Jolla, CA 92093 USA

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2004年 / 47卷 / 08期

关键词：

D O I：

10.1021/jm0341913

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Docking of the 5CITEP inhibitor to snapshots of a 2 ns HIV-1 integrase MD trajectory indicated a previously uncharacterized trench adjacent to the active site that intermittently opens. Further docking studies of novel ligands with the potential to bind to both regions showed greater selective affinity when able to bind to the trench. Our ranking of ligands is open to experimental testing, and our approach suggests a new target for HIV-1 therapeutics.

引用

页码：1879 / 1881

页数：3

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