Table 1.

List of key geometric parameters for the reactant, transition states, intermediate and acylenzyme for acylation reaction from B3LYP/6-31G* QM/MM MD simulations. Atom names are the same as labeled on Figure 1.

Distance (Å)	ES	TS1	TI1	TS1′	EA1
OG (S203) – C (ACh)	2.59 ± 0.04	1.82 ± 0.07	1.58 ± 0.05	1.47 ± 0.05	1.34 ± 0.03
HG (S203) – OG(S203)	1.00 ± 0.02	1.37 ± 0.07	1.63 ± 0.05	2.00 ± 0.09	2.78 ± 0.09
HG (S203) – NE2(H447)	1.74 ± 0.09	1.17 ± 0.05	1.07 ± 0.03	1.04 ± 0.03	1.74 ± 0.11
HG (S203) – OS(ACh)	3.01 ± 0.18	2.84 ± 0.18	2.77 ± 0.20	1.99 ± 0.10	1.01 ± 0.03
C (ACh) – OS (ACh)	1.35 ± 0.03	1.44 ± 0.04	1.51 ± 0.05	1.70 ± 0.10	2.83 ± 0.09
ND1 (H447) – OE1(E334)	2.65 ± 0.08	2.61 ± 0.08	2.57 ± 0.07	2.63 ± 0.08	2.74 ± 0.10
N (G121) – O(ACh)	2.86 ± 0.12	2.83 ± 0.09	2.83 ± 0.09	2.87 ± 0.10	2.90 ± 0.11
N (G122) – O(ACh)	2.82 ± 0.10	2.90 ± 0.11	2.91 ± 1.00	2.89 ± 0.11	2.91 ± 0.10
N (A204) – O(ACh)	3.24 ± 0.22	2.93 ± 0.11	2.85 ± 0.09	2.90 ± 0.10	2.89 ± 0.10
∠ NE2 (H447) – HG (S203) – OS (ACh) degree	105.4 ± 6.1	126.8 ± 5.4	132.6 ± 5.8	151.6 ± 7.9	167.2 ± 6.2