Molecular docking of 3-D models of activated human OTR and V1aR with OT/OT-GKR peptides obtained by the MolDock Optimizer algorithm from Molegro Virtual Docker.

<p>(<b>A</b>) The front upright view position (side view) of the OTR-OT- GKR complex structure. (<b>A1</b>) The section (rectangle) shown in panel A1 from the top a intracellular view (i.e. rotation by 90° out of plane) of the marked section in A, demonstrate OT-GKR (green) in active conformation inside the OT binding site (the transmembrane helices in red and the cavity in violet). (<b>B</b>) side view of the V1aR-OT- GKR complex, (<b>B1</b>) V1aR top view. (<b>C1</b>) detail of docking view of OTR-OT-GKR complex, and (<b>C2</b>) detail of V1aR-OT-GKR complex. <b>D</b> displays the schematic model of human OTRs with marked amino acid residues that are putatively involved in ligand-binding. The amino acid residues in black circles have been proposed as OT docking sites, and the red bars represent docking sites of OT-GKR. (<b>E</b>) Schematic model of human vasopressin V1aR binding with OT-GKR and OT. Amino acid residues are identified by a 1-letter code in <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0013643#pone-0013643-t001" target="_blank">Table 1</a>.