Issue 16, 2008
From the journal:

Chemical Communications

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

Marc W. van der Kamp,a   Francesca Perruccioab  and  Adrian J. Mulholland*a  

* Corresponding authors

a Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantocks Close, Bristol, UK
E-mail: Adrian.Mulholland@bristol.ac.uk

b Medicinal Informatics, Structure and Design, Pfizer Global R&D, Sandwich, Kent, UK

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.

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

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Article information

DOI
https://doi.org/10.1039/B800496J
Article type
Communication
Submitted
21 Jan 2008
Accepted
25 Feb 2008
First published
11 Mar 2008

Chem. Commun., 2008, 1874-1876

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

M. W. van der Kamp, F. Perruccio and A. J. Mulholland, Chem. Commun., 2008, 1874 DOI: 10.1039/B800496J

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