As seen earlier, the 3MC intermediate was quite stable in the WT complex, therefore, we performed a separate MD simulation of 3MC in the resting state of the F169A mutant to study the behaviour of 3MC in the mutant complex. Interestingly, the MD simulations reveal significant conformational mobility of 3MC in the resting state of the F169A mutant (Figure ). The extra space created by the F169A mutation allows for the 3MC to reorientate itself in the active site for the methoxy group to be positioned toward the iron oxo as that the second demethylation would take place to produce the dual-demethylated product pyrogallol.