Table 3.

Predicted binding energies, ZN(II) coordination, and ACE residues that interact with the docked ligands.

Ligand	Affinity Energy (kJ/mol)	Zn (II) Coordination	Interaction with ACE Active Site Residues *
			Glu384	Tyr523	Ala354	Gln281	Tyr520	Lys511	His513	His353
Captopril	−24.26	sulfhydryl group of captopril	+	+	+	+	+	+	+	+
YKPRP	−39.75	None	−	+	+	−	−	−	+	+
PHGAP	−36.82	carboxylic acid group of glycine	−	+	+	+	+	−	+	+
VGPPQ	−36.87	carboxylic acid group of lysine	+	+	+	−	−	−	+	+

* Interactions are denoted with a “+” indicating that there was an interaction between the ACE residue and ligand or “−“indicating no interaction.