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Docking analysis on compound 2 and 6-ECDCA in FXR ligand binding domain. (A) Binding mode of compound 2 in the FXR-LBD. The ligand is depicted as cyan sticks, while FXR is shown as orange (helices H3, H4, and H12) and gray cartoons. Amino acids important for ligand binding are shown as orange sticks. Hydrogens are omitted for clarity. (B) Superposition between the predicted binding mode pose of 2 and the crystallographic pose of 6-ECDCA (yellow sticks).
