Fig. 5.

Position of (3S)-(E,E)-geranyllinalool (purple) and (3S)-(E)-nerolidol (orange) in the active site of the CYP82G1 homology model. The main interacting residues including hydrophobic active site residues are illustrated. According to the best-ranked docking mode for both substrates, a strong hydrogen bond is formed between the hydroxyl groups at C-3 and the carbonyl oxygen of Thr313 with a distance of 2.1 Å (black dashed line). A hydrogen at C-5 and the hydroxyl group at C-3 have equal distances of 5.3 Å (red dashed lines) to the Fe atom of the heme group.