| Compound/ligand | Binding affinity (kcal/mol) | H-bond | Residual amino acid interactions | Hydrophobic/electrostatic | Van der Waals |
| 3 | −7.9 | Arg-424, Asp-94, and Glu-102 | Arg-239 and Arg-333 | Phe-147, Phe-366, Thr-238, His-95, Glu-242, Gln-91, Phe-99, Leu-406, Leu-417, Phe-332, Thr-329, Asp-98, Thr-100, Leu-420, and Phe-407 | 4 | −6.9 | Gln-91 and Arg-333 | Met-87, Arg-239, Arg-333, Asp-94, His-95, His-336, and Gly-90 | Gln-88, Leu-338, Gly-335, Phe-332, Thr-329, Asp-98, and Ile-339 | 5 | −7.7 | Glu-102 | Arg-333, Asp-94, His-336, Phe-407, and Arg-239 | Phe-366, Glu-242, His-95, Gln-91, Ile-339, Phe-332, Thr-329, Asp-98, Leu-417, Phe-99, Thr-100, Leu-420, Asn-421, and Arg-424 | 6 | −7.5 | Arg-323 | Arg-323, Arg-31, and Val-30 | Asp-321, Pro-34, Leu-33, Asn-162, Phe-29, Ala-35, Trp-32, and Lys-505 | Ascorbic acid | −8.1 | Trp-514, Glu-515, and Arg-507 | — | Ile-290, Arg-294, Trp-513, Tyr-293, Met-306, Leu-310, Pro-311, Thr-312, and Tyr-313 |
|
|