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QM/MM transition-state structures for C–O bond formation between C4′ and C5 of diclofenac and the Cpd I ferryl oxygen of CYP2C9, calculated at the B3LYP-D-6-31G(d)/CHARMM27 level of theory (corresponding to doublet profiles 4′-2 and 5-3 in Table 5). The carbon atoms corresponding to C4′ and C5 hydroxylation are displayed in green and orange, respectively.
