Second Coordination Sphere Effects on the Mechanistic Pathways for Dioxygen Activation by a Ferritin: Involvement of a Tyr Radical and the Identification of a Cation Binding Site.
density functional calculations
enzyme catalysis
enzyme mechanisms
inorganic reaction mechanisms
oxygen activation
Journal
Chembiochem : a European journal of chemical biology
ISSN: 1439-7633
Titre abrégé: Chembiochem
Pays: Germany
ID NLM: 100937360
Informations de publication
Date de publication:
05 07 2022
05 07 2022
Historique:
revised:
05
05
2022
received:
04
05
2022
pubmed:
6
5
2022
medline:
8
7
2022
entrez:
5
5
2022
Statut:
ppublish
Résumé
Ferritins are ubiquitous diiron enzymes involved in iron(II) detoxification and oxidative stress responses and can act as metabolic iron stores. The overall reaction mechanisms of ferritin enzymes are still unclear, particularly concerning the role of the conserved, near catalytic center Tyr residue. Thus, we carried out a computational study of a ferritin using a large cluster model of well over 300 atoms including its first- and second-coordination sphere. The calculations reveal important insight into the structure and reactivity of ferritins. Specifically, the active site Tyr residue delivers a proton and electron in the catalytic cycle prior to iron(II) oxidation. In addition, the calculations highlight a likely cation binding site at Asp
Identifiants
pubmed: 35510795
doi: 10.1002/cbic.202200257
pmc: PMC9401865
doi:
Substances chimiques
Cations
0
Ferric Compounds
0
Ferrous Compounds
0
Ferritins
9007-73-2
Iron
E1UOL152H7
Oxygen
S88TT14065
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200257Subventions
Organisme : Biotechnology and Biological Sciences Research Council
ID : BB/R002363/1
Pays : United Kingdom
Informations de copyright
© 2022 The Authors. ChemBioChem published by Wiley-VCH GmbH.
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