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. Author manuscript; available in PMC: 2019 Dec 27.
Published in final edited form as: J Am Chem Soc. 2019 Sep 13;141(38):15092–15101. doi: 10.1021/jacs.9b06064

Figure 2. pH-dependent conformational landscape of c-Src.

Figure 2.

(a) FES as a function of the pseudo torsion ζ(Ala403) and distance R between Lys295:NZ and Glu310:CD at different simulation pH. ζ(Ala403) is defined using the CA atoms of Val402, Ala403, Asp404, and Phe405. The free energy is calculated using -kTlnP(ζ, R), where P is probability density, k is Boltzmann constant, and T is simulation temperature (300 K). Horizontal and vertical lines are plotted at 120° and 4.5 Å to define DOCO, DOCI, DICO, and DICI states. The starting structure is indicated by a cross. (b) Representative snapshots representing the FES minima. Lys295, Glu310, Asp404 and Phe405 are shown.