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. Author manuscript; available in PMC: 2016 Sep 16.
Published in final edited form as: ACS Chem Neurosci. 2015 Jul 21;6(9):1570–1577. doi: 10.1021/acschemneuro.5b00137

Figure 3.

Figure 3

Docked complexes of 7 and MOR (A); 7 and DOR (B). N- and C-terminal tails are omitted for clarity. Compounds were blind-docked to full sequence MOR and DOR receptor models derived from experimental structures (PDB codes: 4DKL and 4EJ4, respectively) and molecular dynamics simulations. Dockings were performed using the Autodock 4.2 software, having the side chains of the binding site residues and all ligand torsions kept flexible. Inhibitory constants were calculated from the binding free energies obtained from docking according to the following equation: ΔH = RT ln Ki.