"Lethal Synthesis" of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling

Research output: Contribution to journalArticle (Academic Journal)peer-review

14 Citations (Scopus)

Abstract

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
Original languageEnglish
Pages (from-to)10349-10351
Number of pages3
JournalAngewandte Chemie - International Edition
Volume50
Issue number44
DOIs
Publication statusPublished - 2011

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