Figure 10. Modelled binding mode of compounds a) 3, b) 9, c) 10, and d) 11.

The mesh represents the combined van der Waals radii of the ligand atoms. The aminothiazole core is predicted to be positioned between Tyr24 and Tyr175 and to form hydrogen bonds to His25. The virtual screening hit 3 is expected to form an additional hydrogen bond with Asp130, which none of its analogues is capable of doing.