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Potential Coupling of Chemical and Conformational Changes in Pyruvate Formate-Lyase During the Catalysis

Pyruvate formate lyase is a radical enzyme that catalyzes a two-substrate reaction involving pyruvate and CoA. In this computational study, it was investigated is it possible that the chemical reaction with pyruvate in the active site serves as a trigger for the required conformational changes of PFL to allow approach of the second substrate, CoA, to the reaction center.

pyruvate formate lyase; catalysis; molecular dynamics; free energy

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