Modeling and simulation of the human delta opioid receptor

Protein Science : a Publication of the Protein Society
Mahalaxmi Aburi, Paul E Smith

Abstract

A model for the human delta opioid receptor has been generated via sequence alignment, structure building using the crystal structure of bovine rhodopsin as a template, and refinement by molecular dynamics simulation. The model building suggested that, in addition to the previously postulated interaction between D128 and Y308, an internal salt bridge also exists between residues D128 and R192, both of which are conserved in all the opioid receptors. The model and salt bridge were then shown to be stable during a 20-nsec simulation in a lipid bilayer. It is therefore proposed that both of these interactions play a role in stabilizing the inactive state of the receptor. The model is also used in an effort to rationalize many of the mutational studies performed on delta opioid receptors, and to suggest a plausible explanation for the differences between known delta opioid agonists and antagonists.

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May 26, 2010·Journal of Molecular Modeling·Jianxin ChengYun Tang
Oct 7, 2005·Langmuir : the ACS Journal of Surfaces and Colloids·Emily A SmithMary J Wirth
Oct 1, 2006·Expert Opinion on Drug Discovery·Adriano Martinelli, Tiziano Tuccinardi
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Sep 15, 2005·Chemical Reviews·Francesca Fanelli, Pier G De Benedetti

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