FIG 7.

Pairwise RDF g(r) determined between K389 in the middle of the flexible loop E384-G394 and E342 located helix α4 of the CA subdomain (inset, yellow highlight). The impact of point or double mutations (inset, all atom) is seen as a significant or partial reduction in the average distance/closure of the binding site, which restricts access to the ATP-binding pocket. Mutations N267I and, to a degree, T247I, I311T, and F251Y-N267I show bimodal distribution of access to the ATP-binding site, in which the binding site is open over a small fraction of the trajectory, pointing to reduced binding kinetics.