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Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.

Ryde, Ulf LU ; Schulzke, Carola and Starke, Kerstin LU (2009) In Journal of Biological Inorganic Chemistry 14(Online May 29, 2009). p.1053-1064
Abstract
A density functional theory study of the influence of the various functional groups of the molybdopterin ligand on electronic and geometric properties of active-site models for the molybdenum and tungsten cofactors has been undertaken. We used analogous molybdenum and tungsten complexes with increasingly accurate representation of the molybdopterin ligands and compared bond lengths, angles, charge distribution, composition of the binding orbitals, as well as the redox potentials in relation to each other. On the basis of our findings, we suggest using ligand systems including the pyrane and the pyrazine rings, besides the dithiolene function, to obtain sufficiently reliable computational, but also synthetic, models for the molybdenum and... (More)
A density functional theory study of the influence of the various functional groups of the molybdopterin ligand on electronic and geometric properties of active-site models for the molybdenum and tungsten cofactors has been undertaken. We used analogous molybdenum and tungsten complexes with increasingly accurate representation of the molybdopterin ligands and compared bond lengths, angles, charge distribution, composition of the binding orbitals, as well as the redox potentials in relation to each other. On the basis of our findings, we suggest using ligand systems including the pyrane and the pyrazine rings, besides the dithiolene function, to obtain sufficiently reliable computational, but also synthetic, models for the molybdenum and tungsten cofactors, whereas the second ring of the pterin might be neglected for efficiency reasons. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Biological Inorganic Chemistry
volume
14
issue
Online May 29, 2009
pages
1053 - 1064
publisher
Springer
external identifiers
  • wos:000269912600006
  • pmid:19479286
  • scopus:70349971702
ISSN
1432-1327
DOI
10.1007/s00775-009-0548-y
language
English
LU publication?
yes
id
599acedc-0355-48ab-95e0-732ce469cf97 (old id 1411886)
date added to LUP
2009-06-11 08:13:46
date last changed
2017-09-03 03:52:07
@article{599acedc-0355-48ab-95e0-732ce469cf97,
  abstract     = {A density functional theory study of the influence of the various functional groups of the molybdopterin ligand on electronic and geometric properties of active-site models for the molybdenum and tungsten cofactors has been undertaken. We used analogous molybdenum and tungsten complexes with increasingly accurate representation of the molybdopterin ligands and compared bond lengths, angles, charge distribution, composition of the binding orbitals, as well as the redox potentials in relation to each other. On the basis of our findings, we suggest using ligand systems including the pyrane and the pyrazine rings, besides the dithiolene function, to obtain sufficiently reliable computational, but also synthetic, models for the molybdenum and tungsten cofactors, whereas the second ring of the pterin might be neglected for efficiency reasons.},
  author       = {Ryde, Ulf and Schulzke, Carola and Starke, Kerstin},
  issn         = {1432-1327},
  language     = {eng},
  number       = {Online May 29, 2009},
  pages        = {1053--1064},
  publisher    = {Springer},
  series       = {Journal of Biological Inorganic Chemistry},
  title        = {Which functional groups of the molybdopterin ligand should be considered when modeling the active sites of the molybdenum and tungsten cofactors? A density functional theory study.},
  url          = {http://dx.doi.org/10.1007/s00775-009-0548-y},
  volume       = {14},
  year         = {2009},
}