Table 3.

Binding interactions of the hit compounds with 2Q5K.

S/N	Compound	Ligand	Receptor	Interaction	Distance (Å)	E (kcal/mol)
1	HPS/002	O 1	O GLY 27	H-donor	2.94	−1.9
		C 21	O GLY 27	H-donor	3.21	−0.2
		C 58	OD2 ASP 30	H-donor	3.60	−0.2
		O 6	N ASP 29	H-acceptor	2.94	−1.6
		6-ring	CA GLY 27	pi-H	4.28	−0.2
		6-ring	CG1 ILE 50	pi-H	4.24	−0.4
2	HPS/004	C 21	O GLY 27	H-donor	3.52	−0.2
		O 3	N ILE 50	H-acceptor	3.37	−0.8
		O 6	N ASP 29	H-acceptor	3.22	−2.4
		6-ring	CA ILE 47	pi-H	4.54	−0.2
		6-ring	N GLY 48	pi-H	3.85	−1.2
3	HPS/006	S 1	OG1 THR80	H-donor	3.73	−1.2
		N 10	O GLY 27	H-donor	3.69	−0.2
		C 29	OD1 ASP 25	H-donor	3.12	−2.6
		S 1	CD1 ILE 54	H-acceptor	4.11	−0.2
		O 4	CA GLY 49	H-acceptor	3.30	−0.6
4	HPS/007	N 8	O ILE 50	H-donor	2.83	−9.6
		C 37	O GLY 52	H-donor	3.13	−0.7
		C 68	OG1 THR80	H-donor	3.44	−0.2
		C 75	OD2 ASP 25	H-donor	3.32	−0.3
		S 2	CD1 ILE 50	H-acceptor	4.27	−0.2
		6-ring	CD1 LEU 23	pi-H	4.41	−0.2
		6-ring	CD2 LEU 23	pi-H	3.88	−0.3
		5-ring	CD1 LEU 47	pi-H	3.72	−0.4
5	HPS/008	S 2	OD2 ASP 29	H-donor	3.54	−3.2
		S 2	OD1 ASP 30	H-donor	3.47	−0.2
		N 7	O GLY 27	H-donor	3.41	−0.6
		N 9	O GLY 48	H-donor	3.13	−0.6
		C 33	O GLY 27	H-donor	3.36	−0.2
		N 15	NZ LYS 45	H-acceptor	3.30	−2.8
		6-ring	CD1 ILE 47	pi-H	4.18	−0.8
		6-ring	N ILE 50	pi-H	3.92	−1.0
6	HPS/009	C 36	O GLY 27	H-donor	3.61	−0.3
		O 7	N ASP 29	H-acceptor	3.05	−1.9
		6-ring	CA GLY 27	pi-H	3.63	−0.6