A mononuclear non-heme-iron dioxygen-carrying protein?
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- 作者：Amr A.A. Attia ; amrattia@chem.ubbcluj.ro" class="auth_mail" title="E-mail the corresponding author ; Radu Silaghi-Dumitrescu ; rsilaghi@chem.ubbcluj.ro" class="auth_mail" title="E-mail the corresponding author
- 关键词：Non-heme iron ; Dioxygen carriers ; DFT ; Hemerythrin ; Proton affinity
- 刊名：Journal of Molecular Graphics and Modelling
- 出版年：2016
- 出版时间：September 2016
- 年：2016
- 卷：69
- 期：Complete
- 页码：103-110
- 全文大小：1787 K
文摘
- •
The ability of mononuclear nonheme iron centers to transport O2 is studied by DFT.
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Reversible binding of O2 at the diiron active site of hemerythrin is revisited.
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Kinetic lability and facile Fe
O bond cleavage were observed for the oxy complexes.- •
Proton affinities of the oxy complexes show that protonation is highly unlikely.
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Mononuclear nonheme Fe-oxy complexes are strongly disfavored as O2 transporters.