Figure 2.

Schematic representation of HA08 in the active site of IRAP (shown in gray cartoon representation). HA08 is shown in green sticks, nearby IRAP residues in cyan sticks, and catalytic Zn(II) atom as a magenta sphere (oxygen atoms are in red, nitrogen in blue, and sulfur in yellow). Blue mesh indicates the 2F_o – F_c electron density map contoured at 1.5 sigma (carve = 1.8). (Panel A) Pose A of the inhibitor HA08. The C-terminal end makes electrostatic interactions with Arg929 of domain IV and Arg439. (Panel B) Pose B of the inhibitor HA08. The C-terminal end of the inhibitor makes pi-stacking interactions and possibly hydrogen bonding interactions with Tyr961 of the domain IV of the enzyme. Interactions are indicated by dotted lines.