高级量子力学/分子力学建模预测精氨酸是柠檬酸合酶催化的缩合反应中的酸。
High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase.
作者信息
van der Kamp Marc W, Perruccio Francesca, Mulholland Adrian J
机构信息
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantocks Close, Bristol, UK.
出版信息
Chem Commun (Camb). 2008 Apr 28(16):1874-6. doi: 10.1039/b800496j. Epub 2008 Mar 11.
DOI:10.1039/b800496j
PMID:18401503
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.
摘要
对柠檬酸合酶中柠檬酰辅酶A形成的高水平从头算量子力学/分子力学（QM/MM）建模表明，一个精氨酸残基充当质子供体；这一提出的新机制有助于解释在这种典型酶中化学变化和大规模构象变化是如何耦合的。
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