Figure 3.

Docking analysis of 71 in influenza PA endonuclease (PDB code 4M4Q). (a) Docked structure of 71 bound to endonuclease. Hydrophobic interactions were found between the 6-position phenylaminomethyl moiety and hydrophobic pocket 2, as well as halogen bonding with Arg82. The N-phenyltetrazole moiety was found to hydrogen-bond simultaneously to Arg124 and Lys34. (b) Ligand interaction diagram detailing ligand/protein/solvent interactions rendered in two dimensions. Interactions between the ligand and protein active site are displayed as colored dotted lines: coordination bonds in purple, hydrogen bonds and π–π interactions in green, and halogen bonds in blue. Blue halos indicate a measure of ligand solvent-exposure, with larger halos indicating greater exposure.