High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase |
| |
| Authors: | van der Kamp Marc W Perruccio Francesca Mulholland Adrian J |
| |
| Affiliation: | Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantocks Close, Bristol, 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. |
| |
| Keywords: | |
| 本文献已被 PubMed 等数据库收录！ |
|
