Figure 5. Ligand 38 bound to wild-type (A and B), K103N/Y181C (C and D) and E138K/M184I (E and F).

Snapshots were taken from random points in the last 15 ns of molecular dynamics simulations. As far as possible, the bonds depicted in the graphs have been highlighted with the same color in the corresponding image (the exceptions are the C181•••OH hydrogen bond shown as the red line in D, and the two hydrogen bonds between K101 backbone NH and nearby oxygen atoms in the inhibitor shown as red and blue lines in F).