Table 6.

H-bond and hydrophobic interactions of zinc leads with HpMTAN. Interaction of hit ZINC00490333 in bold

Compound ID	Hydrophoic contacts	H-bond—residue	Atoms in H bond (ligand-receptor)	Length in angstrome	Glide score
ZINC00490333	Ala9, Met10, Phe208, Ile52, Met174, Val172, Phe153, Val154, Ala200, Ala79, Val78	H–O–H Asp198	H18-OD2	2.86	− 13.987
		H–O-H Val154	H19-O	2.87
		H–N–H Val154	N1–H	3.12
ZINC14138066	Ala9, Met10, Ile52, Val78, Ala79, Ala200, Ala204, Phe153, Val172, Met174, phe208	H–O–H (Asp198)	H16–OD2	2.69	− 13.801
		H–O–H(Asp198)	H15–O	2.90
		H–N–H(Val154)	N3–H	3.16
ZINC00040150	Ile52, Met10, Ala9, Met174, Val172, Ala200, Ala204, Val154, Phe153, Phe208, Ala79, Val78	H–N–Hval154	N4–H	3.07	− 12.359
		H–O–H asp198	H12–O	3.8
		H–O–Hval154	H11–OD2	3.11
		Pi–Pi (phe153) Pi–Pi (Phe208)		98/
ZINC15377615	Ile52, Met10, Ala9, Met174, Val172, Ala200, Ala204, Val154, Phe153, Phe208, Ala79, Val78, Leu212	H–O–H Val154	H17–O	2.75	− 12.747
		H–N–Hval154	N3–H
		H–O–H asp198	H16–O	2.71
		H–O–HGlu173	H14–O	3.04
		Pi–Pi (Phe153)
ZINC15376886	Ile52, Met10, Ala9, Met174, Val172, Ala200, Ala204, Val154, Phe153, Phe208, Ala79, Val78, Leu212	H–O–Hasp198	H16–D1	2.7	− 12.220
		H–N–Hval154	N3–O	2.90
		H–O–H Val154	H15–O	2.75
		H–N–HGlu173	H18–O	3.13
		Pi–Pi (Phe153)