Fig. 6.

Stability of KAB-18 at its proposed binding site. A and B, MD simulation of the Hα4β2 model was used to demonstrate initial docking mode (A) and induced binding mode at 7 ns (B) of KAB-18 (magenta) to the epibatidine-bound (purple) interface of the Hα4 (green ribbon) and Hβ2 (blue ribbon) subunits. Dotted lines identify key polar interactions between the ligand and the receptor. C and D, interatomic distances over time between the nitrogen of the positively charged piperidine and the two oxygen atoms of β2Glu60 (orange and blue labeling) and the keto group of the ester linkage and the hydroxyl-oxygen of β2Thr58 (green labeling), respectively.