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. Author manuscript; available in PMC: 2016 Dec 1.
Published in final edited form as: Bioorg Med Chem Lett. 2015 Oct 23;25(23):5532–5535. doi: 10.1016/j.bmcl.2015.10.059

Figure 3.

Figure 3

Docking studies. A. The structure of compound 4 bound in the DOP looking down into the active site from the top. Shows the key proposed H-bonds in blue. B. Analogue 4 (blue) and naltrindole (in pink, from the crystal structure) shown in the active site. C. Lowest energy docking poses of pawhuskin A (1, gray), 3 (pink) and 4 (blue). D. Key features of the pharmacophore of 4 based on the message and address concept of opioid pharmacology, with message region interactions blue and address region interactions pink. The graphics were rendered using the Chimera software suite.