Table 2.

Interactive residues and bonding nature of ligand isolated from PRME against OCN protein

Sl No	PubChem ID	Binding Energy (Kcal/Mol)	Interacting Residues	Bond Distance	Nature of Bonding
1	8468 (Vanillic acid)	-6.5644	B:ARG310:NH1—8468:O3 A:GLN77:HE22—8468:O2 D:DT427:H3'—8468:O2 A:ALA56:HA—8468:O4 8468:H16—8468:O2 8468:H17—A:SER51:OG A:PHE58—8468 8468—A:ALA56	5.54422 2.4914 2.5872 2.0976 1.92944 2.7905 4.3633 3.60906	Electrostatic Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrophobic Hydrophobic
2	73,160 (Catechin)	37.2972	73,160:H24—D:DT427:O5' 73,160:H26—C:DG412:N3 C:DG412:H4'—73,160:O6 D:DT427:H4'—73,160:O1 C:DA413 – 73,160	3.01151 2.39609 2.95116 2.06376 5.59696	Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrophobic
3	25,200,612 (Ergost-4-en-3-one)	46.5173	A:HIS75:HD1—25,200,612:O1 A:HIS75:HE1—25,200,612:O1 A:ALA56—25,200,612:C28 A:ALA56—25,200,612:C29 B:LEU295—25,200,612 B:LYS303—25,200,612 25,200,612:C20—B:ARG302 25,200,612:C20—B:LYS303 25,200,612:C27—B:ARG302 25,200,612:C27—B:MET306 25,200,612:C28—B:MET306 25,200,612:C29—A:LEU57 25,200,612:C29—B:MET306 A:PHE58—25,200,612:C14	2.27374 3.06936 3.17387 4.40991 4.91908 5.42733 4.8078 4.30829 4.05717 4.70663 4.47031 5.30964 4.59387 4.88684	Hydrogen Bond Hydrogen Bond Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic Hydrophobic
4	2088 (Alendronic acid)	-25.4610	C:DG412:H22—2088:O6 C:DG412:H22—2088:O9 2088:H16—C:DA413:O4' 2088:H20—D:DT428:O4' 2088:H21—C:DT411:O2 2088:H21—D:DT427:O2 C:DG412:H4'—2088:O4 C:DG412:H1'—2088:O9 D:DA426:H2—2088:O6 2088:H27—C:DT411:O2	2.43994 2.57252 2.10275 1.98272 2.30904 1.98139 2.31342 2.6587 2.9243 2.45617	Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond Hydrogen Bond