Fig. 5. Binding mode of inhibitor 2 at the active site of hAChE. Compound 2 is illustrated in red. The ligand is rendered as balls and sticks and the side chain conformations of the mobile residues are illustrated in the same color as the ligand. Different subsites of the active site were colored: catalytic triad (CT) in green, oxyanion hole (OH) in magenta, anionic sub-site (AS) in orange, except Trp86, acyl binding pocket (ABP) in yellow, and peripheral anionic subsite (PAS) in light red. Dashed green lines are drawn among atoms involved in hydrogen bond interactions.
