Table 4.
NQO1 FADH− Deprotonated (Anionic Form) | NQO1 Enol-FADH2 (Protonated Form) | |||||
---|---|---|---|---|---|---|
direct H-transfer | direct H-transfer | mediated H-transfer (e−,H+,e−) | ||||
Estimated Free Energy of binding [kcal/mol] | N5(FAD)-O(NBA/AAI) distance [Å] a | Estimated Free Energy of binding [kcal/mol] | N5(FAD)-O(NBA/AAI) distance [Å] a | Estimated Free Energy of binding [kcal/mol] | OH(Y128)-O(NBA/AAI) distance [Å] b | |
3-NBA | −5.7 | 3.7 | −5.7 | 3.5 | −6.2 | 3.1 |
AAI | −6.4 | 3.2 | −6.3 | 3.2 | −7.9 | 2.8 |