Fig. 4.

The W299A mutation does not affect agonist-bound PXR conformation. Molecular dynamics simulations were performed for WT and W299A PXR LBD in the presence of a T0 or b SJB7. Individual and overlaid images are shown for the ligands in the ligand-binding pocket; the right panels focus on the AF-2 helix and W/A299. Each panel is derived from the same frame of its respective simulation. Protein–ligand structures are shown in gray (WT + T0), green (W299A + T0), olive (WT + SJB7), and blue (W299A + SJB7). Ligand heteroatoms are shown in red for oxygen, blue for nitrogen, yellow for sulfur, and teal for fluorine