TABLE 7.

Total energies of a predicted poses (fitness) and energies of interactions (hydrogen-bonding (H), van der Waals (V), and electrostatic (E)) between protein residue and ligand (kcal mol⁻¹) in the binding site of soybean LOX-3 (1NO3).

Compound	Pose	Fitness	H	V	E
1s	2	−72.91	−18.42	−54.45	0.00
1g	2	−72.87	−1.60	−71.31	0.00
1o	0	−70.08	−9.48	−60.61	0.00
1c	2	−67.68	−11.74	−55.93	0.00
1e	2	−66.46	−2.73	−63.73	0.00
4NC	2	−64.74	−15.06	−51.49	1.81
1b	0	−64.62	−7.84	−56.78	0.00
1j	1	−63.72	−20.09	−44.82	1.19
1a	2	−63.65	−15.53	−48.12	0.00
1q	0	−62.70	−7.30	−55.40	0.00
1n	2	−62.47	−3.50	−58.97	0.00
1h	1	−61.41	−8.27	−53.13	0.00
1f	0	−60.81	−5.69	−55.12	0.00
1d	2	−60.66	−3.36	−57.30	0.00
1k	2	−60.13	0.00	−60.13	0.00
1m	2	−58.51	−9.36	−49.16	0.00
1l	2	−57.36	−2.50	−54.86	0.00
1p	1	−56.65	−3.17	−53.48	0.00
1r	2	−55.38	−10.50	−44.88	0.00
1i	1	−54.50	−7.00	−47.50	0.00