将二核苷酸自动对接至HIV-1整合酶核心结构域：探索病毒DNA和基因组DNA的可能结合位点。

AutoDocking dinucleotides to the HIV-1 integrase core domain: exploring possible binding sites for viral and genomic DNA.

作者信息

Perryman Alexander L, McCammon J Andrew

机构信息

Howard Hughes Medical Institute, Department of Pharmacology, University of California at San Diego, La Jolla, California 92093-0365, USA.

出版信息

J Med Chem. 2002 Dec 19;45(26):5624-7. doi: 10.1021/jm025554m.

DOI:10.1021/jm025554m

PMID:12477345

Abstract

To understand the binding of both viral and human DNA to HIV-1 integrase, fully flexible dinucleotides were docked onto the core domain of integrase. AutoDocking did identify sites on integrase where favorable interactions with nucleotides can occur, and those sites were in agreement with recently published protein fingerprinting data. By analyzing the phosphates of the docked dinucleotides, we developed a model indicating where the viral cDNA and human DNA bind to the integrase core domain.

摘要

为了解病毒DNA和人类DNA与HIV-1整合酶的结合情况，将完全柔性的二核苷酸对接至整合酶的核心结构域上。自动对接确实识别出了整合酶上可与核苷酸发生有利相互作用的位点，且这些位点与最近发表的蛋白质指纹数据一致。通过分析对接的二核苷酸的磷酸基团，我们构建了一个模型，用以表明病毒cDNA和人类DNA在整合酶核心结构域上的结合位置。