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 |