We computationally screened selected molecules from the Zinc database against the active site of the InvC protein through AutoGrow4 for a total of 10 generations against the 6sdx model of InvC from the Protein Data Bank . Out of the Salmonella InvC models in the Protein Data Bank, we chose 6sdx because it contains ATP-gamma-s, the ligand used for investigation in the reference literature . For the binding site, we targeted the P-loop (amino acid residues 162-166) located in the ATPase catalytic core , as well as surrounding residues shown to interact with ligands in the binding site. When ATP-gamma S is bound to the enzyme, the phosphate groups form hydrogen bonds with G164 and T166, and a salt bridge with K165; the adenine group is stabilized by a pi-stacking bond with Y338 and forms a hydrogen bond with V411. As shown, this loop is highly relevant for ATP recognition and synthesis.