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

MW Van der Kamp; JD McGeagh; AJ Mulholland

doi:10.1002/anie.201103260

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

MW Van der Kamp, JD McGeagh, AJ Mulholland

Research output: Contribution to journal › Article (Academic Journal) › peer-review

16 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 language	English
Pages (from-to)	10349-10351
Number of pages	3
Journal	Angewandte Chemie - International Edition
Volume	50
Issue number	44
DOIs	https://doi.org/10.1002/anie.201103260
Publication status	Published - 2011

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COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE
Mulholland, A. J.
1/10/08 → 1/04/14
Project: Research

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title = "{"}Lethal Synthesis{"} of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling",

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.",

author = "{Van der Kamp}, MW and JD McGeagh and AJ Mulholland",

year = "2011",

doi = "10.1002/anie.201103260",

language = "English",

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journal = "Angewandte Chemie - International Edition",

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publisher = "Wiley-VCH Verlag",

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T1 - "Lethal Synthesis" of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling

AU - Van der Kamp, MW

AU - McGeagh, JD

AU - Mulholland, AJ

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

U2 - 10.1002/anie.201103260

DO - 10.1002/anie.201103260

M3 - Article (Academic Journal)

C2 - 21922613

VL - 50

SP - 10349

EP - 10351

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

SN - 1433-7851

IS - 44

ER -

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

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COMPUTATIONAL BIOCHEMISTRY: PREDICTIVE MODELLING FOR BIOLOGY AND MEDICINE

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