Prediction of the Human EP1 Receptor Binding Site by Homology Modeling and Molecular Dynamics Simulation.

ABSTRACT: The prostanoid receptor EP1 is a G-protein-coupled receptor (GPCR) known to be involved in a variety of pathological disorders such as pain, fever and inflammation. These receptors are important drug targets, but design of subtype specific agonists and antagonists has been partially hampered by the absence of three-dimensional structures for these receptors. To understand the molecular interactions of the PGE2, an endogen ligand, with the EP1 receptor, a homology model of the human EP1 receptor (hEP1R) with all connecting loops was constructed from the 2.6 Å resolution crystal structure (PDB code: 1L9H) of bovine rhodopsin. The initial model generated by MODELLER was subjected to molecular dynamics simulation to assess quality of the model. Also, a step by step ligand-supported model refin

SUBMITTER: Zare B 

PROVIDER: S-EPMC3221501 | biostudies-literature | 2011 Oct-Dec

REPOSITORIES: biostudies-literature