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Molecular Dynamics Study on the Folding and Metallation of the Individual Domains of Metallothionein by Kelly E. Rigby; Jayna Chan; Jason Mackie; Martin J. Stillman is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.

What is Molecular Dynamics Study on the Folding and Metallation of the Individual Domains of Metallothionein about?

## Abstract De novo synthesis of metallothionein (MT) initially forms the metal‐free protein, which must, in a posttranslational reaction, coordinate metal ions via the cysteine sulfur ligands to form the fully folded protein structure. In this article, we use molecular dynamics (MD) and molecular mechanics (MM) to investigate the metal‐dependent folding steps of the individual domains of recombinant human metallothionein (MT). The divalent metals were removed sequentially from the metal‐sulfur M~4~(S~cys~)~11~ and M~3~(S~cys~)~9~ clusters within the α‐ and β‐ domains of MT, respectively, after protonation of the previously coordinating sulfurs. With each of the four (α) or three (β) sites defined, an order of metal release could be determined on the basis of a comparison of the strain energies for each combination by selecting the lowest energy demetallated conformations. The effect of an additional noninteracting, 34‐residue peptide sequence on the demetallation order was assessed when bound to either the N‐ or C‐termini of the individual domain fragments to identify the differences in cluster stability between one‐ and two‐domain proteins. The N‐terminal‐bound peptide had no eff

Who reads Molecular Dynamics Study on the Folding and Metallation of the Individual Domains of Metallothionein?

Author

Kelly E. Rigby; Jayna Chan; Jason Mackie; Martin J. Stillman

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley-Liss Inc; Wiley (ISSN 0887-3585)

Published

2005

Language

EN

Field

Biochemistry, Genetics and Molecular Biology (Life Sciences)