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A classic example of enzyme stereospecificity is the title reaction involving the enantioselective conversion of fluoroacetyl-CoA. High-level modeling of the enzyme reaction shows that preferential formation of an E-enolate explains the experimentally observed specificity. The results indicate that selectivity is primarily a result of the inherent energy difference between the E- and Z-enolates of fluoroacetyl-CoA.
|Translated title of the contribution||“Lethal Synthesis” of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling|
|Number of pages||3|
|Journal||Angewandte Chemie - International Edition|
|Publication status||Published - 2011|