Figure 6.

The binding conformation and binding energy of fisetin to the YAP–TEAD complex as predicted by molecular docking and molecular dynamic simulation. (A) Overall binding conformation of fisetin to the YAP–TEAD complex. (B) All atom RMSD of YAP and TEAD in apo form. (C) All atom RMSD of YAP and TEAD in fisetin-bound form. (D) The apo form of the YAP–TEAD binding interface at 40 ns trajectory of MD. (E) The fisetin-bound form of the YAP–TEAD binding interface at 40 ns trajectory of MD. (F) YAP–TEAD binding free energy (∆Gbind) with and without fisetin. (G–H) ∆${\mathrm{G}}_{\mathrm{bind}}^{\mathrm{residue}}$ values of fisetin in complex with TEAD. The important residues involved in fisetin binding are colored according to their ∆${\mathrm{G}}_{\mathrm{bind}}^{\mathrm{residue}}$ values.