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Molecular dynamics simulation study for LRH‐1: Interaction with fragments of SHP and function of phospholipid ligand
Author(s) -
Zhang Tao,
Zhou JunHong,
Shi LiangWei,
Zhu RuiXin,
Chen MinBo
Publication year - 2008
Publication title -
proteins: structure, function, and bioinformatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.699
H-Index - 191
eISSN - 1097-0134
pISSN - 0887-3585
DOI - 10.1002/prot.21661
Subject(s) - phospholipid , molecular dynamics , function (biology) , ligand (biochemistry) , hydrogen bond , chemistry , receptor , dynamics (music) , biophysics , biochemistry , microbiology and biotechnology , biology , molecule , psychology , computational chemistry , membrane , organic chemistry , pedagogy
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. Proteins 2008. © 2007 Wiley‐Liss, Inc.