. 2023 Jun 15;63(12):3647–3658. doi: 10.1021/acs.jcim.3c00557

Table 1. Free Energies (in kcal/mol) Associated with the First Step of the IDH1 Catalysis, for Various Base Residues as Initiators of the Reaction^a.

	Lys212^B	Asp279	Asp252^B
Deprotonation of ICT	1.5	12.2	16.6 (±0.7)
Reduction of NADP⁺	13.4	21.4	24.0 (±1.6)

The Helmholtz free energy for Asp252^B as the base is from this work, while the Gibbs free energies for the pathways with Lys212^B and Asp279 as the base are from ref (93).

Table 1. Free Energies (in kcal/mol) Associated with the First Step of the IDH1 Catalysis, for Various Base Residues as Initiators of the Reactiona.

Table 1. Free Energies (in kcal/mol) Associated with the First Step of the IDH1 Catalysis, for Various Base Residues as Initiators of the Reaction^a.