Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

With the recent breakthroughs in G protein-coupled receptor structure, one can now compare experimentally determined structures with the most recent modeling and docking methods. A community-wide blind prediction experiment (GPCR Dock 2008) was conducted in coordination with the publication of the human adenosine A2A receptor bound to the ligand ZM241385 crystal structure (Science 322, 1211 (2008)). Twenty-nine participating groups submitted 206 models that were evaluated for the accuracy of the ligand binding mode and the overall receptor model. Several new insights emerged including the critical importance of disulfide bonds in the extracellular loops, helix residue registry, and domain knowledge