Figure 2.

Docking pose of oxymorphone (1) (cyan) compared with that of the agonist BU72 (magenta) bound to the active μ-OR crystal structure. Both ligands are oriented in the binding pocket in a way that the phenolic hydroxyl groups overlay very well, and interact via water molecules with H297^6.52. Amino acid residues involved in intermolecular hydrogen bonds, i.e., D147^3.32 and H297^6.52, are shown. Hydrogen bonds are depicted as green dashed lines, and the binding pocket surface is color-coded according to interpolated charge (blue/red = positive/negative).