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Predicted binding pose of compound 3a against FXR. (A) Overall view. The X-ray crystal structure of the FXR-LBD (PDB ID: 1OSH) is shown in cartoon, and the docked inhibitor is represented by spheres. (B) Detailed binding interactions of compound 3a with FXR. Key residues around the binding pocket are displayed as green lines, and the hydrogen bonds are presented as black dashed lines.
