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000838842 1001_ $$0P:(DE-Juel1)167431$$aPesce, Luca$$b0$$ufzj
000838842 245__ $$aMolecular Dynamics Simulations of the [2Fe-2S] Cluster-Binding Domain of NEET Proteins Reveal Key Molecular Determinants That Induce Their Cluster Transfer/Release
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000838842 520__ $$aThe 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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000838842 536__ $$0G:(DE-Juel1)jias57_20161101$$aPredicting the apo-structure of a NEET protein involved in health and disease (jias57_20161101)$$cjias57_20161101$$fPredicting the apo-structure of a NEET protein involved in health and disease$$x2
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000838842 7001_ $$0P:(DE-Juel1)166168$$aCalandrini, Vania$$b1$$ufzj
000838842 7001_ $$0P:(DE-HGF)0$$aMarjault, Henri-Baptiste$$b2
000838842 7001_ $$0P:(DE-HGF)0$$aLipper, Colin H.$$b3
000838842 7001_ $$0P:(DE-Juel1)145921$$aRossetti, Giulia$$b4$$ufzj
000838842 7001_ $$0P:(DE-HGF)0$$aMittler, Ron$$b5
000838842 7001_ $$0P:(DE-HGF)0$$aJennings, Patricia Ann$$b6
000838842 7001_ $$0P:(DE-HGF)0$$aNechushtai, Rachel$$b7
000838842 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b8$$eCorresponding author$$ufzj
000838842 7001_ $$0P:(DE-Juel1)131672$$aBauer, Andreas$$b9$$ufzj
000838842 773__ $$0PERI:(DE-600)2006039-7$$a10.1021/acs.jpcb.7b10584$$gp. acs.jpcb.7b10584$$n47$$p10648–10656$$tThe @journal of physical chemistry <Washington, DC> / B$$v121$$x1520-5207$$y2017
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