Multiple high-level QM/MM reaction paths demonstrate transition-state stabilization in chorismate mutase: correlation of barrier height with transition-state stabilization

Chem Commun (Camb). 2005 Oct 28:(40):5068-70. doi: 10.1039/b508181e. Epub 2005 Sep 7.

Abstract

Multiple profiles for the reaction from chorismate to prephenate in the enzyme chorismate mutase calculated with hybrid density functional combined quantum mechanics/molecular mechanics methods (B3LYP/6-31G(d)-CHARMM27) agree well with experiment, and provide direct evidence of transition-state stabilization by this important enzyme, which is at the centre of current debates about the nature of enzyme catalysis.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Chorismate Mutase / metabolism*
  • Molecular Structure
  • Phase Transition*

Substances

  • Chorismate Mutase