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. Author manuscript; available in PMC: 2016 Mar 14.
Published in final edited form as: J Med Chem. 2015 Dec 10;58(24):9562–9577. doi: 10.1021/acs.jmedchem.5b01110

Figure 8. Comparison of docked binding poses of CE-326597 and PF-04756956 at CCK1R.

Figure 8

Shown are the best performing models illustrating the docking pose of CE-326597 (left) and PF-04756956 (right) from a side view. The binding poses of both compounds were predicted to be accommodated in a similar pocket, however the differences between the two are marked by the position of the N1-benzyl (CE-326597) that is buried deeper, and the dimethyl benzyl at C2 position of piperidine (PF-04756956) that is more superficially located. Also shown are potential interacting residues, Trp 6.48, Met 3.32 and Val 3.36. Large contact areas between the side-chain and ligand are represented by thicker stick representation on the mutated residues.