Figure 2:

From our docking experiments, we developed a holo template of ßGUS bound to 1-((6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)-1-(2-hydroxyethyl)-3-(4-hydroxyphenyl)thiourea for development of our gridbox and subsequent VS. This template inhibitor appears to exhibit mixed-mode inhibition, as its most favorable binding pose occupies a site tangent to the ßGUS active site but maintains several of the key interactions that we would expect to observe under competitive inhibition. Constraining residues that we specified in our gridbox are labeled, and the substrate glucose analog is colored purple and the template inhibitor—with its solvent side exposed—is colored cyan. Hydrogen bonding interactions are indicated with dashed yellow lines.