Figure 2.

Pose validation for testing docking algorithm. Protein was minimized along with native ligand. Ligand was separated and protein was subjected to grid generation. The separated native ligand was redocked with the host protein using extra precision flexible docking method and root mean square deviation (RMSD) was calculated between native pose (yellow) and redocked pose (dark brown). The native and redocked pose showed RMSD value of 0.39 Å thereby validating the ability of algorithm to determine active site and pose of ligand correctly. Cherry red sphere represents Zinc present at the active site.