Table 3.

Number and occupancy frequencies of hydrogen bonds of the top four hit compounds and the control compound iST2-1 calculated using the data of the last 50 ns of 100 ns simulations trajectories

Compound	Number of hydrogen bonds formed in each frame	Donor	Acceptor	Occupancy (%)
ZINC08911140	3.09 ± 1.12	ARG198-Side-NH1	LIG209-Side-O4	93.2
		LYS127-Side-NZ	LIG209-Main-O	49
		LYS127-Side-NZ	LIG209-Side-O4	44.3
		ARG198-Side-NH2	LIG209-Side-O4	38
		ARG198-Side-NH2	LIG209-Main-O	36.4
		LYS130-Side-NZ	LIG209-Side-O1	19.7
		ARG198-Side-NH1	LIG209-Main-O	16.9
ZINC16933127	4.63 ± 1.36	ARG38-Side-NH1	LIG209-Side-O4	80.4
		ARG38-Side-NH1	LIG209-Side-O1	72
		ARG38-Side-NE	LIG209-Side-O4	66.1
		GLN39-Main-N	LIG209-Side-O6	53.9
		LIG209-Side-O5	GLN23-Main-O	39.8
		ARG38-Side-NE	LIG209-Side-O1	38.5
		ARG96-Side-NH2	LIG209-Side-O4	19.4
		LYS22-Side-NZ	LIG209-Side-O3	17.2
		LYS22-Side-NZ	LIG209-Main-O	16
		GLN39-Main-N	LIG209-Side-O2	14.2
		ARG96-Side-NH2	LIG209-Side-O1	11.7
ZINC40658091	4.15 ± 1.38	LIG209-Side-N2	SER21-Main-O	93.3
		LYS22-Side-NZ	LIG209-Side-O4	50.4
		LYS22-Side-NZ	LIG209-Main-O	46
		ARG38-Main-N	LIG209-Main-O	43.6
		ARG38-Main-N	LIG209-Side-O4	34.8
		ARG35-Side-NH1	LIG209-Side-O4	27.3
		ARG35-Side-NH1	LIG209-Main-O	24.8
		ARG35-Side-NE	LIG209-Side-O4	21.2
		ARG35-Side-NH2	LIG209-Side-O4	13.2
ZINC59514725	4.46 ± 1.03	LYS22-Side-NZ	LIG209-Side-O5	96.5
		ARG35-Side-NE	LIG209-Side-O5	89.9
		ARG38-Side-NH1	LIG209-Main-O	59.8
		ARG38-Side-NE	LIG209-Main-O	55.1
		ARG38-Side-NH1	LIG209-Side-O4	43.1
		ARG38-Side-NE	LIG209-Side-O4	38.3
		ARG96-Side-NH2	LIG209-Main-O	12
		ARG96-Side-NH2	LIG209-Side-O4	11.2
iST2-1 (pose 2)	0.40 ± 0.72	THR86-Main-N	LIG209-Side-O2	10.3

Only interactions with a frequency greater than 10% are presented

The key residues are shown in bold