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 | |
| State | Published - 2008 |
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Keywords
- Amino acids
- Density functional theory
- Enzymes
- Metallization
- Zinc
ASJC Scopus subject areas
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
Cite this
A theoretical study of zinc(II) interactions with amino acid models and peptide fragments. / Trzaskowski, Bartosz; Adamowicz, Ludwik; Deymier, Pierre A.
In: Journal of Biological Inorganic Chemistry, Vol. 13, No. 1, 2008, p. 133-137.Research output: Contribution to journal › Article
}
TY - JOUR
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
PY - 2008
Y1 - 2008
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
UR - http://www.scopus.com/inward/record.url?scp=84962385185&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84962385185&partnerID=8YFLogxK
U2 - 10.1007/s00775-007-0306-y
DO - 10.1007/s00775-007-0306-y
M3 - Article
VL - 13
SP - 133
EP - 137
JO - Journal of Biological Inorganic Chemistry
JF - Journal of Biological Inorganic Chemistry
SN - 0949-8257
IS - 1
ER -