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  4. Metals in Proteins: Correlation Between the Metal-Ion Type, Coordination Number and the Amino-Acid Residues Involved in the Coordination
 
research article

Metals in Proteins: Correlation Between the Metal-Ion Type, Coordination Number and the Amino-Acid Residues Involved in the Coordination

Dokmanic, Ivan  
•
Sikic, Mile
•
Tomic, Sanja
2008
Acta Crystallographica Section D-Biological Crystallography

Metal ions are constituents of many metalloproteins, in which they have either catalytic (metalloenzymes) or structural functions. In this work, the characteristics of various metals were studied (Cu, Zn, Mg, Mn, Fe, Co, Ni, Cd and Ca in proteins with known crystal structure) as well as the specificity of their environments. The analysis was performed on two data sets: the set of protein structures in the Protein Data Bank (PDB) determined with resolution < 1.5 angstrom and the set of nonredundant protein structures from the PDB. The former was used to determine the distances between each metal ion and its electron donors and the latter was used to assess the preferred coordination numbers and common combinations of amino-acid residues in the neighbourhood of each metal. Although the metal ions considered predominantly had a valence of two, their preferred coordination number and the type of amino-acid residues that participate in the coordination differed significantly from one metal ion to the next. This study concentrates on finding the specificities of a metal-ion environment, namely the distribution of coordination numbers and the amino-acid residue types that frequently take part in coordination. Furthermore, the correlation between the coordination number and the occurrence of certain amino-acid residues (quartets and triplets) in a metal-ion coordination sphere was analysed. The results obtained are of particular value for the identification and modelling of metal-binding sites in protein structures derived by homology modelling. Knowledge of the geometry and characteristics of the metal-binding sites in metalloproteins of known function can help to more closely determine the biological activity of proteins of unknown function and to aid in design of proteins with specific affinity for certain metals.

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Type
research article
DOI
10.1107/S090744490706595X
Author(s)
Dokmanic, Ivan  
Sikic, Mile
Tomic, Sanja
Date Issued

2008

Published in
Acta Crystallographica Section D-Biological Crystallography
Volume

64

Start page

257

End page

263

Subjects

Ligand Interactions

•

Binding Proteins

•

Ab Initio/Cdm

•

Selectivity

•

Geometry

•

Relevant Sites

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
ISC  
Available on Infoscience
November 20, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/72673
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