Figure 2.

Equilibrium orientations of oseltamivir in the different binding sites. Overall orientations (left panel) and active-site interactions (right panel) of oseltamivir bound to (a) the N1-closed, (b) the N1-open, and (c) the N9-closed system. The original conformations of the 150- and 430-loops are shown in blue and red, respectively, to highlight the loop motion observed in the course of the dynamics. Active-site residues within 4 Å of oseltamivir are shown explicitly. The original conformation of oseltamivir is shown in violet for comparison.