A comprehensive ensemble model for comparing the allosteric effect of ordered and disordered proteins
Fig 6
Contributions of three pathways (MWC, EAM, Others) in the comprehensive ensemble model.
The stability free-energy parameters (ΔGR1, ΔGR2, ΔGRT1, ΔGRT2, Δgint,R, Δgint,T) vary randomly with an equal probability density between −8 and +8 kcal/mol, resulting in different systems (samples). (a) The average weights of pathways as functions of CRtot. The pathway weights of a system (sample) are calculated based on Eqs 6 and 7. (b) The capacity of three pathways for allostery, being calculated with Eq (12). The A-R binding mode is adopted in left panels and the A-T binding mode is adopted in right panels with ΔgLig,A = −3 kcal/mol. It is noted that a large portion of samples practically have CR = 0 and the pathway contributions are ill-defined with Eqs 6 and 7, which are thus ignored.