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Metallomics Vol - 6 Issue - 9

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The dynamics of zinc sites in proteins: electronic basis for coordination sphere expansion at structural sites

Content Provider	Royal Society of Chemistry (RSC)
Author	Daniel, A. Gerard Farrell, Nicholas P.
Copyright Year	2014
Abstract	The functional role assumed by zinc in proteins is closely tied to the variable dynamics around its coordination sphere arising by virtue of its flexibility in bonding. Modern experimental and computational methods allow the detection and study of previously unknown features of bonding between zinc and its ligands in protein environment. These discoveries are occurring just in time as novel biological functions of zinc, which involve rather unconventional coordination trends, are emerging. In this sense coordination sphere expansion of structural zinc sites, as observed in our previous experiments, is a novel phenomenon. Here we explore the electronic and structural requirements by simulating this phenomenon in structural zinc sites using DFT computations. For this purpose, we have chosen MPW1PW91 and a mixed basis set combination as the DFT method through benchmarking, because it accurately reproduces structural parameters of experimentally characterized zinc compounds. Using appropriate models, we show that the greater ionic character of zinc coordination would allow for coordination sphere expansion if the steric and electrostatic repulsions of the ligands are attenuated properly. Importantly, through the study of electronic and structural aspects of the models used, we arrive at a comprehensive bonding model, explaining the factors that influence coordination of zinc in proteins. The proposed model along with the existing knowledge would enhance our ability to predict zinc binding sites in proteins, which is today of growing importance given the predicted enormity of the zinc proteome.
Starting Page	2230
Ending Page	2241
Page Count	12
File Format	HTM / HTML PDF
ISSN	17565901
Volume Number	6
Issue Number	12
Journal	Metallomics
DOI	10.1039/c4mt00213j
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Chemistry Proteome Zinc Protein
Content Type	Text
Resource Type	Article
Subject	Chemistry Medicine Metals and Alloys Biochemistry Biomaterials Biophysics

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