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 journalArticle

42 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)133-137
Number of pages5
JournalJournal of Biological Inorganic Chemistry
Volume13
Issue number1
DOIs
StatePublished - 2008

Fingerprint

Peptide Fragments
Histidine
Zinc
Theoretical Models
Amino Acids
Cysteine
Ions
Geometry
Proline
Aspartic Acid
Serine
Density functional theory
Conformations
Glutamic Acid

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 journalArticle

@article{53b571e67ed74cb2b6bf9186ccb0e545,
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}",
year = "2008",
doi = "10.1007/s00775-007-0306-y",
language = "English (US)",
volume = "13",
pages = "133--137",
journal = "Journal of Biological Inorganic Chemistry",
issn = "0949-8257",
publisher = "Springer Verlag",
number = "1",

}

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 -