Fig. 3: Ensemble description of Intrinsically disordered Histatin-5. | Nature Communications

Fig. 3: Ensemble description of Intrinsically disordered Histatin-5.

From: High resolution ensemble description of metamorphic and intrinsically disordered proteins using an efficient hybrid parallel tempering scheme

Fig. 3

a Charge-hydropathy plot showing the uniqueness of Histatin-5 that is located at the disordered zone with lower mean hydrophobicity unlike other successfully studied IDPs which exist at or near the folded zone. b Comparison between the experimental (black) and theoretical ensemble-averaged SAXS profiles, represented as a Kratky plot. The theoretical prediction was made for the last 250 ns unweighted trajectories corresponding to the base replica of REHT and REST2 simulations. The distribution of Rg for the ensembles obtained from REST2 (red) and REHT (blue) simulations are shown in the inset. c Comparison of ensemble averaged chemical shifts of Hα atoms predicted from the REHT and REST2 simulations (for the same 250 ns trajectory) with reference to the experimental NMR chemical shifts. d Weakly-funneled diffusive energy landscape of Histatin-5 explored from REHT simulation is shown as a function of Rg and solvent accessible surface area (SASA).

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