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. 2022 Jul 5;10:912822. doi: 10.3389/fchem.2022.912822

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