Abstract
Density functional theory calculations have been employed to study the interaction between the Zn2+ ion and some standard amino acid models. The highest affinities towards the Zn2+ ion are predicted for serine, cysteine, and histidine. Relatively high affinities are reported also for proline and glutamate/aspartate residues. It was found that the zinc complexes with cysteine adopt a tetrahedral conformation. Conversely, complexes with one or two histidine moieties remain in an octahedral geometry, while those with three or more histidine groups adopt a square-planar geometry.
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NSF grant no. 0303863 and CPU time from University of Arizona supercomputing center are gratefully acknowledged. Figure 2 was generated using the xyzviewer software designed by Sven de Marothy.
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Trzaskowski, B., Adamowicz, L. & Deymier, P.A. A theoretical study of zinc(II) interactions with amino acid models and peptide fragments. J Biol Inorg Chem 13, 133–137 (2008). https://doi.org/10.1007/s00775-007-0306-y
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DOI: https://doi.org/10.1007/s00775-007-0306-y