Table 6.

The key receptor–ligand interactions at the active sites of QeH-(R)-QE and QeH-(S)-QE complexes with equilibrium time scopes of independent MD trajectory (measurement unit: Å).

System	Time Scope (ns)	Residue	Interaction Mode	Mean of Interaction Distance	SD of Interaction Distance
QeH-(R)-QE	150–500	Glu328	π-anion	7.54	0.47
		Tyr331	π-π stacked	5.15	0.51
		Trp351	π-π stacked	5.25	0.42
		Arg384	π-cation	5.74	0.30
		Ser78	catalytic site	7.39	0.69
QeH-(S)-QE	300–500	Glu328	π-anion	5.84	0.33
		Tyr331	π-alkyl	6.41	1.52
		Trp351	π-π stacked	5.35	0.32
		Ser78	catalytic site	8.87	1.07