Home > Publications database > Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release > print

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100 1 _ |a Pesce, Luca
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245 _ _ |a Molecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
260 _ _ |a Washington, DC
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520 _ _ |a The NEET proteins are a novel family of iron-sulfur proteins characterized by an unusual 3 cysteine and one histidine coordinated [2Fe-2S] cluster. Aberrant cluster release, dictated by the breakage of the Fe-N bond, is implicated in a variety of human diseases, including cancer and neurodegenerative diseases. Here molecular dynamics in the multi-μs 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 of 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 pH-dependent cluster reactivity. The reliability of our conclusions is established by an extensive comparison with NMR data of the proteins in solution, in part measured in this work.
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536 _ _ |a Predicting the apo-structure of a NEET protein involved in health and disease (jias57_20161101)
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700 1 _ |a Marjault, Henri-Baptiste
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700 1 _ |a Lipper, Colin H.
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700 1 _ |a Rossetti, Giulia
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700 1 _ |a Mittler, Ron
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700 1 _ |a Jennings, Patricia Ann
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700 1 _ |a Nechushtai, Rachel
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700 1 _ |a Carloni, Paolo
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700 1 _ |a Bauer, Andreas
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