Table 1.

FlexX scoring values for photolabile mannosides 3–5 in comparison with methyl α-D-mannopyranoside (MeMan) and pNPMan 1 for the open and closed gate crystal structure of FimH (PDB 1KLF and 1UWF, respectively).

Ligand	FlexX scoring value open gate	FlexX scoring value closed gate
MeMan	−22.5	−23.3
1	−24.9	−27.4
3	−34.7	−36.2
4	−28.6	−34.0
5	–	−18.8