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. 2011 Dec 1;19(23):7168–7180. doi: 10.1016/j.bmc.2011.09.056

Figure 5.

Figure 5

Pharmacophore models for FXR ligands. Chemical features are color-coded: yellow – hydrophobic, red arrow – H-bond acceptor. (A) Model derived from the binding of 11 to FXR. His294 is shown in ball-and-stick style. (B) Compound 13-based model. His294 and Arg331 are shown in ball-and-stick-style. (C) Compound 5-scaffold model. (D) Compound 12-based model. Tyr369, the H-bonding partner, lies behind the molecule in this perspective; therefore, the H-bond acceptor is not visible. For showing how much the FXR binding pocket changes upon ligand binding compared to 5, His294 and Arg331 are also depicted in ball-and-stick-style.