Table 1.

Docking scores of citronellal, isopulegol, squalene, and the two-ring intermediate of squalene docked into wild-type ZMO1548-Shc and the F486Y and F486A variants^a

Compound	Docking score (kJ/mol)
	F486 wild type	F486A variant	F486Y variant
(R)-Citronellal	−5.7	−5.7	−5.7
Isopulegol	−8.3	−9.1	−7.8
Squalene	−3.5	−2.9	−5.1
Two-ring intermediate	−3.7	−4.6b	−5.0

^aThe docking scores for (R)-citronellal and squalene are given for the first pose that is productively oriented toward the DxDD motif in the inner part of the binding pocket. The docking scores for isopulegol and the two-ring intermediate are given for the first-ranked pose.

^bThe docking score for the two-ring intermediate docked into the F486A variant is not directly comparable to the other docking scores for the two-ring intermediate, as the pose is in a different orientation than that of the other two and is less likely to allow a continuation of the cyclization of squalene.