Discovery of a novel binding trench in HIV integrase
Discovery of a novel binding trench in HIV integrase
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DOI：
10.1021/jm0341913
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发表时间：
2004-04-08
影响因子：
7.3
通讯作者：
McCammon, JA
中科院分区：
文献类型：
--
作者：
Schames, JR;Henchman, RH;McCammon, JA
5 CITEP抑制剂与2 ns HIV-1整合酶MD轨迹的快照的对接表明与间歇性打开的活性位点相邻的先前未表征的沟槽。进一步对接研究的新配体的潜力，以结合到两个区域显示更大的选择性亲和力时，能够结合到沟槽。我们对配体的排序是开放的实验测试，我们的方法为HIV-1治疗提供了一个新的靶点。
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.