Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 121, Issue 47, Pages 10648-10656Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.7b10584
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Funding
- BSF [2015831]
- NIH [GM101467]
- [NSF-MCB-1613462]
- Div Of Molecular and Cellular Bioscience
- Direct For Biological Sciences [1613462] Funding Source: National Science Foundation
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The NEET proteins are a novel family of iron-sulfur proteins characterized by an unusual three cysteine and one histidine coordinated [2Fe-2S] cluster. Aberrant cluster release, facilitated by the breakage of the Fe-N bond, is implicated in a variety of human diseases, including cancer. Here, the molecular dynamics in the multi-microsecond timescale, along with quantum chemical calculations, on two representative members of the family (the human NAF-1 and mitoNEET proteins), show that the loss of the cluster is associated with a dramatic decrease in secondary and tertiary structure. In addition, the calculations provide a mechanism for cluster release and clarify, for the first time, crucial differences existing between the two proteins, which are reflected in the experimentally observed difference in the pH-dependent cluster reactivity. The reliability of our conclusions is established by an extensive comparison with the NMR data of the solution proteins, in part measured in this work.
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