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

Literature Information

Publication Date 2008-03-11
DOI 10.1039/B800496J
Impact Factor 6.222
Authors

Marc W. van der Kamp, Adrian J. Mulholland


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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.

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