Table 2.

Final distances of the substrate from key residues in the final bound state.^a

	Y38	Y42	R45	Y76	K80	H165
${\mathrm{P}}_{\mathrm{i}}^{-}$	3.08±0.70	3.37±0.59	3.06±0.38	3.07±0.61	6.19±1.18	6.09±0.65
${\mathrm{P}}_{\mathrm{i}}^{2-}$	4.28±0.45	4.51±0.24	3.08±0.12	2.63±0.10	2.67±0.10	5.30±0.88
G3P−	3.84±0.85	3.59±0.62	4.82±0.85	4.17±1.60	5.15±1.53	6.41±1.91
G3P2−	4.62±0.51	3.18±0.51	3.10±0.16	3.82±0.61	5.71±0.98	3.43±0.51

^aThe distances are given between the closest nucleophillic atoms on the residues and the phosphate group of the substrate, i.e., hydroxyl oxygens in tyrosine residues, N_ζ in K80, and N_δ in H165. In the case of R45 distance represents the average of distances of the closest phosphate oxygens to N_ε atoms. All the means and standard deviations are calculated for the last 10 ns of the simulations. For distance vs. time plots, see Figure S3 of Supporting Information.