Figure 5. Comparison of the distance between Val372 and the alkyl chain moieties of the ligands in the five complexes.

Based on the MD simulation trajectory, the average distances for the PLY-CHO (black line), PLY-CAM (red line), PLY-SIO (blue line), PLY-BRA (dark cyan line), and PLY-SIG (magenta line) complexes were 0.78, 0.70, 0.73, 0.83, and 0.96 nm, respectively.