. 2021 Mar 4;143(10):3830–3845. doi: 10.1021/jacs.0c11806

Table 1. Calculated Activation (ΔG^‡) and Reaction Free Energies (ΔG₀), Obtained Using the Empirical Valence Bond Approach, As Well As Relevant Corresponding Experimental Observables for Both Steps of Catalysis for Both PTPs.

			experimental data
	ΔG^‡	ΔG₀	k (s^–1)	temperature (°C)	pH	ΔG^‡_exp
cleavage
PTP1B	14.1 ± 0.1	4.5 ± 0.2	270¹⁸	3.5	5.4	13.1
YopH	11.5 ± 0.2	2.8 ± 0.3	343⁸³	3.5	5.8	13.0
hydrolysis
PTP1B	14.2 ± 0.2	–10.3 ± 0.3	28¹⁸	3.5	5.4	14.3
			48^9,14,32	30	5	15.4
			24.4²³	23	5.5	15.5
YopH	13.5 ± 0.2	–10.4 ± 0.3	1235¹⁹	30	5	13.5
			601²²	30	5.5	13.9

All calculated values are averages and standard errors of the mean over 30 individual EVB trajectories per system, with calculations performed at 30 °C, as described in the Methodology section. Both experimental and calculated activation and reaction free energies are presented in kcal mol^–1. Shown here are also the corresponding kinetics (k, s^–1) and activation free energies (ΔG^‡_exp) derived from the experimentally observed rates using the Eyring equation.

Table 1. Calculated Activation (ΔG‡) and Reaction Free Energies (ΔG0), Obtained Using the Empirical Valence Bond Approach, As Well As Relevant Corresponding Experimental Observables for Both Steps of Catalysis for Both PTPs.

Table 1. Calculated Activation (ΔG^‡) and Reaction Free Energies (ΔG₀), Obtained Using the Empirical Valence Bond Approach, As Well As Relevant Corresponding Experimental Observables for Both Steps of Catalysis for Both PTPs.