Molecular basis of the structural stability of hemochromatosis factor E: A combined molecular dynamic simulation and GdmCl‐induced denaturation study |
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Authors: | Parvez Khan Amresh Parkash Asimul Islam Faizan Ahmad Md Imtaiyaz Hassan |
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Institution: | Centre for Interdisciplinary Research in Basic Sciences, Jamia Millia Islamia, New Delhi, India |
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Abstract: | Hemochromatosis factor E (HFE) is a member of class I MHC family and plays a significant role in the iron homeostasis. Denaturation of HFE induced by guanidinium chloride (GdmCl) was measured by monitoring changes in θ]222 (mean residue ellipticity at 222 nm), intrinsic fluorescence emission intensity at 346 nm (F346) and the difference absorption coefficient at 287 nm (Δε287) at pH 8.0 and 25°C. Coincidence of denaturation curves of these optical properties suggests that GdmCl‐induced denaturation (native (N) state ? denatured (D) state) is a two‐state process. The GdmCl‐induced denaturation was found reversible in the entire concentration range of the denaturant. All denaturation curves were analyzed for , Gibbs free energy change associated with the denaturation equilibrium (N state ? D state) in the absence of GdmCl, which is a measure of HFE stability. We further performed molecular dynamics simulation for 40 ns to see the effect of GdmCl on the structural stability of HFE. A well defined correlation was established between in vitro and in silico studies. © 2015 Wiley Periodicals, Inc. Biopolymers 105: 133–142, 2016. |
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Keywords: | GdmCl‐induced denaturation hemochromatosis factor E protein stability protein folding molecular dynamics simulation two‐state denaturation |
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