TABLE 2.

Mulliken charges on important groups for the reactant, transition state (TS), first intermediate (IM1), and product conformation derived from HF/6-31G

Group name	Reactant	TS	IM1	Product
ATP*	−3.57	−3.69	−3.53	−3.69
ADP†	−2.41	−2.59	−2.58	−2.73
Pi‡	−1.15	−1.13	−1.01	−0.88
Mg2+	1.70	1.68	1.69	1.71
WAT1	−0.02	–	–	–
WAT2§	−0.01	0.17	−0.04	0.03
H3O+¶	–	0.71	–	–
WAT3	0.00	−0.02	0.00	0.01
WAT4	−0.01	−0.02	−0.01	0.00
WAT5	−0.07	−0.05	−0.05	−0.05
βGLU188	−0.89	−0.85	−0.88	−0.87
βARG189	0.96	0.96	0.96	0.95
βLYS162	0.91	0.89	0.90	0.86

^*ATP refers to the collection of atoms belonging to ATP in the reactant state.

^†ADP refers to the collection of atoms belonging to ADP in the reactant state.

^‡P_i refers to the collection of atoms including P_γ, O_γ1, O_γ2, and O_γ3 of ATP, WAT1-O, WAT1-H₁, and WAT2-H₁.

^§WAT2 in the reactant and transition state consists of the collection of atoms belonging to WAT2 in the reactant state. After the proton transfer, WAT2 in IM1 and the product state consists of WAT1-H₂, WAT2-O, and WAT2-H₂.

^¶H₃O⁺ consists of WAT1-H₂, WAT2-H₁, WAT2-O, and WAT2-H₂.