Figure 12. Modelled binding modes of compounds a) 4, b) 14, c) 12, and d) 13.

The mesh represents the combined van der Waals radii of the ligand atoms. The pyrrolopyridine scaffold is predicted to be sandwiched between Try24 and Tyr175 and to form hydrogen bonds with His25. The virtual screening hit 4 is expected to form an additional salt bridge with Asp130 while. 12 is expected to form hydrogen bonds with Lys9 and Thr191 and 13 with Asp130. Ligand 14 presumably adopts a different binding mode in which the core fragment is flipped by 180° but still forms hydrogen bonds with His25.