A theoretical study of zinc(II) interactions with amino acid models and peptide fragments

Bartosz Trzaskowski; Ludwik Adamowicz; Pierre A. Deymier

doi:10.1007/s00775-007-0306-y

A theoretical study of zinc(II) interactions with amino acid models and peptide fragments

Bartosz Trzaskowski, Ludwik Adamowicz, Pierre A. Deymier

Research output: Contribution to journal › Article › peer-review

54 Scopus citations

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.

Original language	English (US)
Pages (from-to)	133-137
Number of pages	5
Journal	Journal of Biological Inorganic Chemistry
Volume	13
Issue number	1
DOIs	https://doi.org/10.1007/s00775-007-0306-y
State	Published - Jan 2008

Keywords

Amino acids
Density functional theory
Enzymes
Metallization
Zinc

ASJC Scopus subject areas

Biochemistry
Inorganic Chemistry

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10.1007/s00775-007-0306-y

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title = "A theoretical study of zinc(II) interactions with amino acid models and peptide fragments",

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.",

keywords = "Amino acids, Density functional theory, Enzymes, Metallization, Zinc",

author = "Bartosz Trzaskowski and Ludwik Adamowicz and Deymier, {Pierre A.}",

note = "Funding Information: Acknowledgements 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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T1 - A theoretical study of zinc(II) interactions with amino acid models and peptide fragments

AU - Trzaskowski, Bartosz

AU - Adamowicz, Ludwik

AU - Deymier, Pierre A.

N1 - Funding Information: Acknowledgements 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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N2 - 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.

AB - 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.

KW - Amino acids

KW - Density functional theory

KW - Enzymes

KW - Metallization

KW - Zinc

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A theoretical study of zinc(II) interactions with amino acid models and peptide fragments

Abstract

Keywords

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