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. Author manuscript; available in PMC: 2016 Mar 25.
Published in final edited form as: Bioorg Med Chem. 2014 Sep 15;22(21):6053–6061. doi: 10.1016/j.bmc.2014.09.002

Figure 6.

Figure 6

The ENR binding pocket is flexible and can accommodate various ligands. Some protein residues were removed in order to facilitate visualization. a) The crystallographic pose of triclosan and the NAD+ cofactor (PDB ID: 3AM3).51 b) The crystallographic pose of a triclosan analogue, 2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol (JPN) (PDB ID: 2OL4).29 Note that the aromatic moiety of this analogue alters the binding-pocket geometry by displacing the F368 side chain relative to its position when TCL is bound. c) The best-predicted celastrol docking pose, obtained when the molecule was docked into the 2OL4 structure.