Metal-coupled folding of Cys2His2 zinc-finger.

Metal-coupled folding of Cys2His2 zinc-finger. Research Abstract Details 

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Metal-coupled folding of Cys2His2 zinc-finger. Abstract Text:

Wenfei Li,Jian Zhang,Jun Wang,Wei Wang,Wenfei Li,Jian Zhang,Jun Wang,Wei Wang,Wenfei Li,Jian Zhang,Jun Wang,Wei Wang,Wenfei Li,Jian Zhang,Jun Wang,Wei Wang,

Zinc-fingers, which widely exist in eukaryotic cell and play crucial roles in life processes, depend on the binding of zinc ion for their proper folding. To computationally study the zinc-coupled folding of the zinc-fingers, charge transfer and metal induced protonation/deprotonation effects have to be considered. Here, by attempting to implicitly account for such effects in classical molecular dynamics and performing intensive simulations with explicit solvent for the peptides with and without zinc binding, we investigate the folding of the Cys2His2-type zinc-finger motif and the coupling between the peptide folding and zinc binding. We find that zinc ion not only stabilizes the native structure but also participates in the whole folding process. It binds to the peptide at an early stage of folding and directs or modulates the folding and stabilizations of the component beta-hairpin and alpha-helix. Such a crucial role of zinc binding is mediated by the packing of the conserved hydrophobic residues. We also find that the packing of the hydrophobic residues and the coordination of the native ligands are coupled. Meanwhile, the processes of zinc binding, mis-ligation, ligand exchange, and zinc induced secondary structure conversion as well as the water behavior due to the involvement of zinc ion are characterized. Our results are in good agreement with related experimental observations and provide significant insight into the general mechanisms of the metal cofactor dependent protein folding and other metal-induced conformational changes of biological importance.

Metal-coupled folding of Cys2His2 zinc-finger. Publishing Authors By Initials

W Li,J Zhang,J Wang,W Wang,W Li,J Zhang,J Wang,W Wang,W Li,J Zhang,J Wang,W Wang,W Li,J Zhang,J Wang,W Wang,

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Metal-coupled folding of Cys2His2 zinc-finger. Journal Published:

PUBLICATION TYPE: Research Support, Non-U.S. Gov

Journal: Journal of the American Chemical Society

VOLUME: 130

Page Numbers: 892-900

Journal Abbreviation: J. Am. Chem. Soc.

ISSN: 1520-5126

DAY: 29

MONTH: 12

YEAR: 2007

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LANGUAGE: eng

NlmUniqueID: 7503056

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Grant and Affiliation Information for Metal-coupled folding of Cys2His2 zinc-finger.

AFFILIATION: National Laboratory of Solid State Microstructure and Department of Physics, Nanjing University, Nanjing 210093, China.

Country: United States

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MEDLINETA: J Am Chem Soc

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