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Reaction pathway energetics and structure for the exothermic decarboxylation of αKG in SyrB2 model compound. Relevant structures along the pathway are identified by a) reactants with bound axial O2, b) O2-induced sp3 hybridization in the αKG backbone, c) return to sp2 hybridization following CO2 elimination, and d) breaking of the O2 bond and succinate in equatorial position.
