Table 3.

Comparison of binding interactions of the native ligands and hit molecule (8e) to the binding sites of 1SME and 5MMN.

	Amino acid residue	Type of interaction	Distance of interaction (Å)
1SME-native ligand (Pepstatin)	TYR 192 GLY 216 PHE 111 SER 218 ILE 290 VAL 78	H-Bonding H-Bonding Pi-alkyl H-Bonding Pi-alkyl H-Bonding	5.89 3.75 6.24 3.66 4.74 3.74
1SME-8e	GLY 216 TYR 192 TYR 192 PHE 111 PHE 120 ASP 214	H-Bonding Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl Pi-anion	2.46 4.99 5.03 5.47 5.37 7.39
5MMN-native ligand: 1-ethyl-3-[8-methyl-5-(2-methyl-pyridin-4-yl)-isoquinolin-3-yl]-urea	THR 165 ASP 73 ASP 73 GLY 77 ILE 94 ILE 78 ILE 78 PRO 79	H-bonding H-bonding H-bonding Amide-pi stacked Pi-alkyl Pi-alkyl Pi-alkyl Pi-alkyl	4.80 3.92 4.52 5.83 5.38 4.86 4.53 5.09
8d-5MMN	ILE 94 ILE 78 ILE 78 ASN 46 ASN 46 ALA 47 ASP 73	Pi-alkyl Pi-alkyl Pi-alkyl H-bonding H-bonding Pi-alkyl Fluorine	4.58 5.37 4.50 3.27 4.53 4.97 4.63