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Conversion of homocysteine to methionine by methionine synthase: a density functional study.

Jensen, Kasper LU and Ryde, Ulf LU (2003) In Journal of the American Chemical Society 125(46). p.13970-13971
Abstract
This communication reports a theoretical study of the conversion of homocysteine to methionine by methionine synthase. The reaction pathway is based on density functional calculations with large basis sets, including thermodynamic, relativistic, and solvent effects. We find that the suggested SN2 mechanism explains well the experimentally observed reaction rate. The results show that the reaction is highly polar, as reflected in the change of charge density along the reaction coordinate. It is enhanced in the protein by two effects: deprotonation of the bound substrate and desolvation of substrate and cofactor in the rate-determining step.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of the American Chemical Society
volume
125
issue
46
pages
13970 - 13971
publisher
The American Chemical Society
external identifiers
  • wos:000186580600031
  • scopus:0242666823
ISSN
1520-5126
DOI
10.1021/ja034697a
language
English
LU publication?
yes
id
3b019224-b231-47d6-8dff-0efff6bc7781 (old id 128721)
date added to LUP
2007-07-17 10:53:53
date last changed
2018-05-29 11:39:09
@article{3b019224-b231-47d6-8dff-0efff6bc7781,
  abstract     = {This communication reports a theoretical study of the conversion of homocysteine to methionine by methionine synthase. The reaction pathway is based on density functional calculations with large basis sets, including thermodynamic, relativistic, and solvent effects. We find that the suggested SN2 mechanism explains well the experimentally observed reaction rate. The results show that the reaction is highly polar, as reflected in the change of charge density along the reaction coordinate. It is enhanced in the protein by two effects: deprotonation of the bound substrate and desolvation of substrate and cofactor in the rate-determining step.},
  author       = {Jensen, Kasper and Ryde, Ulf},
  issn         = {1520-5126},
  language     = {eng},
  number       = {46},
  pages        = {13970--13971},
  publisher    = {The American Chemical Society},
  series       = {Journal of the American Chemical Society},
  title        = {Conversion of homocysteine to methionine by methionine synthase: a density functional study.},
  url          = {http://dx.doi.org/10.1021/ja034697a},
  volume       = {125},
  year         = {2003},
}