High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

Marc W van der Kamp; Francesca Perruccio; Adrian J Mulholland

doi:10.1039/b800496j

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

Marc W van der Kamp, Francesca Perruccio, Adrian J Mulholland

School of Chemistry

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

38 Citations (Scopus)

Abstract

High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.

Translated title of the contribution	High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase
Original language	English
Pages (from-to)	1874-6
Number of pages	3
Journal	Chemical Communications
Issue number	16
DOIs	https://doi.org/10.1039/b800496j
Publication status	Published - 28 Apr 2008

Keywords

Molecular Structure
Computer Simulation
Models, Molecular
Arginine
Acids
Citrate (si)-Synthase
Acyl Coenzyme A
Catalysis

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title = "High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase",

abstract = "High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.",

keywords = "Molecular Structure, Computer Simulation, Models, Molecular, Arginine, Acids, Citrate (si)-Synthase, Acyl Coenzyme A, Catalysis",

author = "{van der Kamp}, {Marc W} and Francesca Perruccio and Mulholland, {Adrian J}",

year = "2008",

month = apr,

day = "28",

doi = "10.1039/b800496j",

language = "English",

pages = "1874--6",

journal = "Chemical Communications",

issn = "1359-7345",

publisher = "Royal Society of Chemistry",

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T1 - High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

AU - van der Kamp, Marc W

AU - Perruccio, Francesca

AU - Mulholland, Adrian J

PY - 2008/4/28

Y1 - 2008/4/28

N2 - High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.

AB - High-level ab initio quantum mechanical/molecular mechanical (QM/MM) modelling of citryl-CoA formation in citrate synthase reveals that an arginine residue acts as the proton donor; this proposed new mechanism helps to explain how chemical and large scale conformational changes are coupled in this paradigmatic enzyme.

KW - Molecular Structure

KW - Computer Simulation

KW - Models, Molecular

KW - Arginine

KW - Acids

KW - Citrate (si)-Synthase

KW - Acyl Coenzyme A

KW - Catalysis

U2 - 10.1039/b800496j

DO - 10.1039/b800496j

M3 - Article (Academic Journal)

C2 - 18401503

SN - 1359-7345

SP - 1874

EP - 1876

JO - Chemical Communications

JF - Chemical Communications

IS - 16

ER -

High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

Abstract

Keywords

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