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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 2. Predicted pKa’s and reactivities for the FP Ncap and Ncap+2 Cys in 15 kinases.

Figure 2.

The reactivity definitions are given in Table 2. The exact pKa values for the Ncap Cys in EGFR/ERBB2/ERBB4 and BLK are not given, as the thiol form was dominant even at the highest simulation pH 10.5. The kinase names are shown in different colors based on the environment of the FP Ncap Cys: blue (Ncap+3 Asn), magenta (Ncap+3/2 Asp/Glu and Ncap+2/3 Ser/Arg/Lys), and green (Ncap+3 Asp/Glu). The kinases with a FP Ncap+2 Cys are shown in brown.