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; Schulzke, Carola; Starke, Kerstin

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.

Mark

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)

Please use this url to cite or link to this publication: https://lup.lub.lu.se/record/1411886

author

Ryde, Ulf ^LU

; Schulzke, Carola and Starke, Kerstin ^LU

organization

publishing date

2009

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

additional info

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060), Theoretical Chemistry (S) (011001039)

id

599acedc-0355-48ab-95e0-732ce469cf97 (old id 1411886)

date added to LUP

2016-04-01 12:20:35

date last changed

2023-02-21 06:03:43

@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          = {{https://lup.lub.lu.se/search/files/136744036/128_kerstin.pdf}},
  doi          = {{10.1007/s00775-009-0548-y}},
  volume       = {{14}},
  year         = {{2009}},
}

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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.