Cobalamins uncovered by modern electronic structure calculations
Jensen, Kasper LU and Ryde, Ulf LU
(2009)
In Coordination Chemistry Reviews
253(5-6).
p.769-778
- Abstract
- This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and... (More)
- This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies explain the enigmatic Co-C bond cleavage necessary for catalysis by these enzymes. (C) 2008 Elsevier B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1401123
- author
- Jensen, Kasper
LU
and Ryde, Ulf
LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- Enzymes, Organometallics, Vitamin B-12, Cobalamin, DFT
- in
- Coordination Chemistry Reviews
- volume
- 253
- issue
- 5-6
- pages
- 769 - 778
- publisher
- Elsevier
- external identifiers
-
- wos:000264701900016
- scopus:60649108976
- ISSN
- 0010-8545
- DOI
- 10.1016/j.ccr.2008.04.015
- 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: Theoretical Chemistry (S) (011001039)
- id
- 3593180b-ce0e-40ea-9c5a-9567ee1c90ee (old id 1401123)
- date added to LUP
- 2016-04-01 13:02:45
- date last changed
- 2023-04-05 23:18:39
@article{3593180b-ce0e-40ea-9c5a-9567ee1c90ee,
abstract = {{This review describes how computational methods have contributed to the held of cobalamin chemistry since the start of the new millennium. Cobalamins are cobalt-dependent cofactors that are used for alkyl transfer and radical initiation by several classes of enzymes. Since the entry of modern electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies explain the enigmatic Co-C bond cleavage necessary for catalysis by these enzymes. (C) 2008 Elsevier B.V. All rights reserved.}},
author = {{Jensen, Kasper and Ryde, Ulf}},
issn = {{0010-8545}},
keywords = {{Enzymes; Organometallics; Vitamin B-12; Cobalamin; DFT}},
language = {{eng}},
number = {{5-6}},
pages = {{769--778}},
publisher = {{Elsevier}},
series = {{Coordination Chemistry Reviews}},
title = {{Cobalamins uncovered by modern electronic structure calculations}},
url = {{https://lup.lub.lu.se/search/files/136747065/119_b12_rev.pdf}},
doi = {{10.1016/j.ccr.2008.04.015}},
volume = {{253}},
year = {{2009}},
}