title: Molecular dynamics simulation study for LRH-1: interaction with fragments of SHP and function of phospholipid ligand.
abstract: 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.
authors.affiliation: Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai 200032, People's Republic of China.
authors.forename: Tao
authors.initials: T
authors.lastname: Zhang
authors.forename: Jun-Hong
authors.initials: JH
authors.lastname: Zhou
authors.forename: Liang-Wei
authors.initials: LW
authors.lastname: Shi
authors.forename: Rui-Xin
authors.initials: RX
authors.lastname: Zhu
authors.forename: Min-Bo
authors.initials: MB
authors.lastname: Chen
mesh_terms: D003198:Computer Simulation; D004268:DNA-Binding Proteins / Q000737:chemistry*; D006801:Humans; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D009038:Motion; D010446:Peptide Fragments / Q000737:chemistry*; D010743:Phospholipids / Q000737:chemistry*; D011485:Protein Binding; D018160:Receptors, Cytoplasmic and Nuclear / Q000737:chemistry*; D013816:Thermodynamics; D014157:Transcription Factors / Q000737:chemistry*
chemical_list: D004268:DNA-Binding Proteins; C082631:NR5A2 protein, human; D010446:Peptide Fragments; D010743:Phospholipids; D018160:Receptors, Cytoplasmic and Nuclear; D014157:Transcription Factors; C099713:nuclear receptor subfamily 0, group B, member 2