Figure 9
(a) The structures of APV and DRV with the inhibitor moieties P2-P2’ indicated. (b) vdW interaction energy of APV (left) or DRV (right) moieties for contacts with WT, Flap+, or Act protease active site in the equilibrium structures. (c) The changes in vdW interaction energy in mutant structures (Flap+and Act) relative to the WT complex (positive values indicate loss of contacts). (d) The vdW interaction energy of individual active site residues to APV (left) and DRV (right). (e) The changes in vdW interaction energy between individual active site residues and inhibitor in mutant structures (Flap+and Act) relative to the WT complex. Only the active site residues having considerable changes relative to WT are presented.
