Nrvs And Dft Of Mitoneet: Understanding The Special Vibrational Structure Of A [2fe-2s] Cluster With (Cys)(3)(His)(1) Ligation

The human mitochondrial protein, mitoNEET (mNT), belongs to the family of small [2Fe-2S] NEET proteins that bind their iron-sulfur clusters with a novel and characteristic 3Cys:lHis coordination motif. mNT has been implicated in the regulation of lipid and glucose metabolisms, iron/reactive oxygen species homeostasis, cancer, and possibly Parkinson's disease. The geometric structure of mNT as a function of redox state and pH is critical for its function. In this study, we combine Fe-57 nuclear resonance vibrational spectroscopy with density functional theory calculations to understand the novel properties of this important protein.