21/1/2011

World-wide challenge of the structural prediction of a G-protein coupled receptor complex (GPCR DOCK 2010)

The honour of the best structural prediction for a dopaminergic G-protein coupled receptor in complex with a small ligand goes to the members of the Computer-Assisted Drug Design group (CADD) from GRIB (IMIM-UPF), Laura López, Cristian Obiol-Pardo and Jana Selent. The model submitted by the CADD group has obtained the first position among more than 100 models submitted by several institutions in this world-wide challenge – GPCR DOCK 2010 - organized by the Scripps Institute of California. The theoretical model shows strikingly high similarity with the recently published crystal structure of the complex (pdb code: 3PBL) both in terms of ligand and in terms of receptor (see figure). The image shows the structure predicted of the inhibitory molecule inside the D3 receptor (yellow) superimposed to the real structure (grey) made recently public. The theoretical results which are very close to the experiment confirm that molecular modeling is a sophisticated tool for drug discovery.