Figure 6.

Putative binding conformation of indacaterol to epidermal growth factor receptor (EGFR) L858R/T790M active site (PDB ID 3W2R). (A) The putative binding pose of indacaterol on the macromolecular surface of EGFR L858R/T790M as predicted by the docking software. Carbons, oxygens, nitrogens, and sulfurs were rendered in gray, red, blue, and yellow, respectively. It can be seen that the indacaterol molecule was buried deep down in the binding pocket, with an oxygen atom acting as a hydrogen-bond acceptor and creating a hydrogen bond with the donor atom of the backbone of “gatekeeper” MET790. (B) The same predicted conformation of indacaterol upon binding to EGFR L858R/T790M, but with the macromolecular surface hidden in order to better inspect the putative intermolecular interactions, depicted by dashed lines. In addition to the hydrogen bond with MET790, indacaterol was predicted to establish two hydrogen bonds with ASP855 (cyan color), a salt bridge with ASP855 (purple color), a parallel displaced π stacking with PHE723 (pink color), a cation–π interaction with PHE856 (pink color), and some hydrophobic contacts with LYS745, LEU747, LEU788, and ARG858 (green color).