Figure 6

Superposition of the 3VI4 structure (blue) with respect to trajectory cluster1 (brown) and cluster2 (yellow). (a) Minimized structure of 3VI4 vs cluster1, and (b) the respective zoom of loops. (c) Minimized structure 3VI4 vs cluster2 and (d) the respective zoom. The residues that are part of the active site and are highlighted in spheres.