Figure 9. Effect of CT domain electrostatic interactions on the frequency of P-site/catalytic site binding events.

The frequency of stable interactions of individual P-sites with the catalytic site was tabulated following 413 total simulations performed with a model in which all CT domain charges were eliminated. Interactions with the catalytic site of individual P-sites in the CT domains of the receiver and activator molecules are separately tabulated, as are the sum of interactions of the P-sites in both chains (cis and trans). Compared to what was seen in simulations with CT domain charges included (cf. Fig. 4), P-site-922 had a much enhanced tendency for in cis catalytic site interactions.