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. Author manuscript; available in PMC: 2022 Feb 3.
Published in final edited form as: J Med Chem. 2021 Oct 14;65(2):1525–1535. doi: 10.1021/acs.jmedchem.1c01186

Figure 4. Stabilizing interactions for the FP Ncap Cys thiolate in ITK.

Figure 4.

(a) Zoomed-in view of the structural environment of Cys442 in ITK taken from the simulation at pH 9.5. (b) pH-dependent deprotonated fraction of the FP Cys442. Curve represents the best fit to the Henderson-Hasselbalch equation. (c) pH-dependent occupancies of the h-bond formation between Cys442 thiolate and the sidechain and backbone of Ser444 (purple), backbone of Asp445 (yellow), and the side chain of Arg486 (light pink).