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Table 1 Docking of CYP4X1 with selected ligands

From: Computational identification and binding analysis of orphan human cytochrome P450 4X1 enzyme with substrates

Ligand

Free energy of binding (kcal /mol)

Inhibition constant, Ki (uM)

vdW+Hbond+desolv energy (kcal /mol)

Electrostatic energy (kcal /mol)

Total inter molec. energy (kcal/ mol)

Interact. surface

Arachidonic acid

−7.76

2.05

−10.87

+0.03

−10.84

813.954

Anandamide

−5.76

59.98

−10.53

−0.03

−10.57

1042.601