Ligand-specific conformations of the extracellular surface above the binding pocket.

<p>Representative snapshots of the dopamine- (left), the aripiprazole- (middle) and the FAUC350-complexes (right) are shown (average structures taken from 950–975 ns, 750–775 ns and 350–375 ns, respectively). (A) Extracellular view from the top into the binding pocket of the simulation systems. The ligands dopamine, aripiprazole and FAUC350 are highlighted in an orange, dark-grey and blue balls and sticks mode, respectively. The backbone of D2R is shown as ribbons, with important amino acids stabilizing the ligands indicated as sticks. (B) Side view into the binding pocket of the simulation systems, with a longitudinal section through the surface of D2R. Dopamine, aripiprazole and FAUC350 are represented as orange, dark-grey and blue balls and sticks, respectively. Compared to dopamine, both aripiprazole and FAUC350 open up the binding pocket towards the extracellular surface.