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Protein & Peptide Letters

Editor-in-Chief

ISSN (Print): 0929-8665
ISSN (Online): 1875-5305

Molecular Dynamics Study of the Internal Water Molecules in Vasopressin and Oxytocin Receptors

Author(s): Magdalena J. Slusarz, Rafal Slusarz and Jerzy Ciarkowski

Volume 16 , Issue 4 , 2009

Page: [342 - 350] Pages: 9

DOI: 10.2174/092986609787848072

Price: $65

Abstract

The role of the internal water molecules in vasopressin and oxytocin receptors has been investigated via molecular dynamics simulations in hydrated membrane model. Several water molecules have been identified within the binding pockets of receptors, where they interact with the conserved residues. In all unliganded receptors, the water molecules bound to the highly conserved D2.50 cluster have been observed. It has been proposed which water molecules may significantly contribute to the stability of overall receptor structure. In receptor-ligand complexes the water molecules are involved in the receptor – ligand interactions by forming water-mediated hydrogen bonds at their contact surface.

Keywords: GPCR, internal water, molecular dynamics, vasopressin and oxytocin receptors, protein hydration


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