Figure 11.

Molecular dynamics analysis of the P450 3A5/toddalolactone complex. (A) P450 3A5 is shown in the surface representation (PDB code: 5VEU). (B) A 3D view of the binding pose. The major amino acids located at the active site are shown. (C) RMSD plot over the 50 ns simulation. (D) RMSF curve during the 50 ns MD simulation. (E) A 2D interaction diagram of P450 3A5 with toddalolactone. Hydrogen bond interactions are rendered as purple arrows, and pi-pi stacking interactions are denoted by green solid lines. (F) Interaction fraction of CYP3A5 key amino acids from the 50 ns MD simulation.