Figure 4

The upper panel shows 10 solutions with positive RPScore obtained from protein-protein docking of apo-ACP onto DH domain. Complex 2, which was selected for P-pant docking is shown with helices of ACP colored as blue. The ACP helices are colored orange for other solutions. The middle panel shows representative P-pant docking solutions from each cluster that satisfy distance constraints while bottom panel shows a table with these distances (Å) as well as corresponding binding energies (kcal/mol) for each of these clusters. Minimized final solution of holo-ACP:DH chosen for further substrate docking is shown in deep purple color with sticks in large thickness in middle panel.