TABLE 4.

Changes of the hydrogen bond over the MD simulations.

Complex	Donor	Acceptor	Occupancy (%)	Distance (Å)	Angle (°)
PGAM1-Compound 23	Arg116@N-H	Ligand@O5	75.08	2.93	152.74
	Arg116@NE-H	Ligand@O5	59.12	3.11	144.82
	Arg116@NE-H	Ligand@N1	45.92	3.24	152.12
	Arg90@N-H	Ligand@O1	12.24	3.12	130.43
PGAM1-Compound 49	Arg116@N-H	Ligand@O1	20.20	2.96	148.26
	Arg116@NE-H	Ligand@O1	18.28	3.05	147.35