Discovery of Specific Inhibitors for Intestinal E. coli  β-Glucuronidase through In Silico Virtual Screening

Figure 1

The crystal structure of eG and hG. (a) The crystal structure of eG bound with the inhibitor D-glucaro-1,5-lactone in the active site was used in the virtual screening. A docking box (red line) was defined to enclose the active site for virtual compound screening. (b) The eG (green) and hG (purple) were modeled by superimposing. The eG contains a “bacterial loop” (yellow) not found in the hG. The E413 and E504 are two catalytic residues in the active site of eG.

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