Fig. 7.

Simulated binding mode of CBD on OPRD. The protein is shown as a cartoon. CBD (cyan) and critical residues (yellow) involved in interactions and pocket formation are shown in sticks. H-bonds are marked as red dashes, and hydrophobic interactions are marked as blue dashes. a CBD-OPRD binding follows a model of hydrophobic cavity and backbone hinge. Cyan spheres represent the location of the hydrophobic cavity. Red spheres represent the location of the hinge formation. b Static docking pose and ligand-residue interactions between the OPRD protein model and CBD. c Pose and ligand-residue interactions between the OPRD protein model and CBD for the coordinate at 30 ns (first equilibrium stage) during the molecular dynamics simulation. d Extracellular view of pose and ligand-residue interactions between the OPRD protein model and CBD for the coordinate at 160 ns (second equilibrium stage) during the molecular dynamics simulation