TABLE 3.

Electronegativity (χ) and hardness (η) values of NcLAD wild-type, G77A, and G77E mutants zinc cores

Enzyme	Zinc core	χa	η	CTb	CNc
		eV	eV	e
NcLADWT	[Zn2+ Cys Glu His Gly Glu H2O]	3.67	1.12	1.36	4
NcLADG77A	[Zn2+ Cys Glu His Ala Glu H2O]	4.02	2.48	1.27	3
NcLADG77E	[Zn2+ Cys Glu His Glu Glu H2O]	4.49	3.07	1.23	3

^a Evaluated at the local density approximation-Vosko-Wilk-Nusair/DNP level.

^b Net charge transfer (CT) from all the ligands to Zn²⁺, which is equal to (2 − the local density approximation/Vosko-Wilk-Nusair Natural bond orbital charge on Zn²+).

^c Coordination number.