Table 3.

The in silico estimation of the pKa values of the PLP's imine and ε‐amino group of K199 in the mutants of LTAaj

Mutation	pKa PLP‐N	Mutation	pKa PLP‐N	Mutation	pKa ε‐NH2 K199
D9A	8.38 ± 0.82	D9A/C196T	7.91 ± 0.76	C196T	9.87 ± 0.61
C196T	8.47 ± 0.8	H85F/D168S	8.22 ± 0.8	D9A	11.57 ± 0.92
D168S	8.48 ± 0.83	D168S/G200F	8.22 ± 0.77	S198H	11.65 ± 1.01
H85F	8.63 ± 0.79	E90A/D168T	8.23 ± 0.75	D168S	11.66 ± 0.9
E90A	8.67 ± 0.82	C196T/G200S	8.23 ± 0.75	H85F	12.04 ± 1.06
S198H	8.78 ± 0.72	D168S/S198H	8.34 ± 0.7	E138A	12.05 ± 1.06
G200S	8.8 ± 0.81	E90A/E138A	8.41 ± 0.88	wt	12.07 ± 1.04
E138A	8.86 ± 0.84	N64E/D168N	8.61 ± 0.77	N64E	12.13 ± 1.11
wt	8.89 ± 0.83	wt	8.89 ± 0.83	R313H	12.17 ± 1.07
N64E	8.99 ± 0.81	D168S/R313H	9.25 ± 0.68	R171F	12.78 ± 1.42
H85Y	9.21 ± 0.85	H85Y/R171F	11.25 ± 1.3	R231A	12.85 ± 1.52
R313H	9.7 ± 0.77	D9A/R171Q	11.28 ± 1.81	R171Q	12.93 ± 1.5
R171F	10.42 ± 0.84	R171F/R313A	11.42 ± 0.69
R171Q	10.63 ± 0.82	R171Q/R231A	12.51 ± 1.72