Molecular dynamics simulation study for LRH-1: Interaction with fragments of BHP and function of phospholipid ligand

被引：4
|
作者：
Zhang, Tao [1 ]
Zhou, Jun-Hong [2 ,3 ]
Shi, Liang-Wei [2 ,3 ]
Zhu, Rui-Xin [1 ]
Chen, Min-Bo [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200032, Peoples R China
[2] E China Univ Sci & Technol, Sch Chem, Shanghai 200237, Peoples R China
[3] E China Univ Sci & Technol, Mol Engn Dept, Shanghai 200237, Peoples R China
来源：
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS | 2008年 / 70卷 / 04期
关键词：
LRH-1; SHP; nuclear receptor; phospholipid; molecular dynamics simulation; binding free energy; MM-PB/SA;
D O I：
10.1002/prot.21661
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The liver receptor homolog-1 (LRH-1) is an important transcriptional factor in the process of cholesterol and bile acids metabolism. In this article, molecular dynamics simulation for six systems with total 60 ns is employed to study LRH-1. LRH-1/phospholipid and LRH-1/SHP (fragments) interactions are analyzed by counting atomic contact number, identifying hydrogen bonds, and estimating binding free energies (by MM-PB/SA and N-mode analysis). Through integrating our modeling result with previous experimental data, deeper understandings to LRH-1/SHP interaction are obtained, and functions Of the phospholipid ligand in LRH-1 are proposed.
引用
收藏
页码：1527 / 1539
页数：13
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