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

Proteins. 2008 Mar;70(4):1527-39. doi: 10.1002/prot.21661.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • DNA-Binding Proteins / chemistry*
  • Humans
  • Hydrogen Bonding
  • Molecular Conformation
  • Motion
  • Peptide Fragments / chemistry*
  • Phospholipids / chemistry*
  • Protein Binding
  • Receptors, Cytoplasmic and Nuclear / chemistry*
  • Thermodynamics
  • Transcription Factors / chemistry*

Substances

  • DNA-Binding Proteins
  • NR5A2 protein, human
  • Peptide Fragments
  • Phospholipids
  • Receptors, Cytoplasmic and Nuclear
  • Transcription Factors
  • nuclear receptor subfamily 0, group B, member 2