Fig. 2.

Comparison between the PED-apo form and the top-scored docking pose of PED-BPH03 complex resulted from the applied Induced Fit Docking protocol. Hypothesized binding pocket for BPH03 in the PED-apo form (PDB ID: 4IZA[11]) and in the PED-BPH03 complex resulted from the performed Induced Fit Docking simulations are reported in yellow and green sticks, respectively (A, B). Notice that BPH03 is reported in grey sticks. Notice that the interactions are reported using this scheme: H-bonds in black-dotted line, π-stacking interactions in green line and π- π interactions in cyan line. The comparison between the two structures highlights the shift of two key residues to enable the ligand binding, K54 (C), and Y62 (D), respectively in the same above-mentioned colors scheme. SiteMap output returned by PED-apo form (PDB ID 4IZA[11]) (E) and PED-BPH03 complex returned by the performed IFD simulations (F). The pocket identified by NMR data and returned by PED-BPH03 complex only is shown as cyan surface.