Figure 6.

The binding modes of compounds with longer R₁ (compounds 4 – 9) and R₂ (18 – 22) substituents (Table 1) shown in ball and stick mode. Compounds with smaller R₁ and R₂ substituents follow a similar pattern. The catalytic zinc is represented as sphere. The empty pocket of the S2’ subsite, created with the SiteID module of Sybyl,⁹⁶ is represented by transparent green space fill. The residues of the S2’ and S1 subsites as well as residues surrounding the empty pocket for compound 4 are shown in atom color in the capped stick mode. All structures are time-averaged structures from MD simulation (Step 3).