From:  Lactic acid bacteria as bioremediation agents for chlorpyrifos degradation: a combined chemical and in silico approach

 Interaction pockets of CF with protein model (4ZRS) with docking energies, inhibition constants, positions and amino acids involved in H-bonding, and H-bond lengths.

Interaction modesΔGbinding (kcal mol–1)Kinhibition (μM)H-bondSpacing (Å)
Pocket 1–5.7957.14Arg59
Lys66
0.303
Pocket 3–5.7758.8Lys41
Ala42
0.303

∆Gbinding: Free binding energy between the phosphatase pocket and chlorpyrifos (CF); Kinhibition: inhibition constant reflecting the stability of the enzyme-ligand conformer; H-bond: amino acids that establish hydrogen bonds with CF; Spacing: H-bond length.