Fig. 5.

Binding modes in the FES calculations. a ligand 80 (set 1; all the other ligands in this set bind in a similar mode), b set 2 ligands, based on the 2WI7 crystal structure, c ligands 101, 105, and 106 (set 2) with three water molecules in different colours (the one in magenta corresponds to Wat2 and that in orange corresponds to Wat3), d ligand 100 (set 2), based on the 3FT5 crystal structure, and e ligand 10 (set 3; all the other ligands in this set bind in a similar mode). Hydrogen bonds are indicated by green dotted lines