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Ab Initio Coordination Chemistry for Nickel Chelation Motifs

Chelation therapy is one of the most appreciated methods in the treatment of metal induced disease predisposition. Coordination chemistry provides a way to understand metal association in biological structures. In this work we have implemented coordination chemistry to study nickel coordination due...

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Autores principales: Jesu Jaya Sudan, R., Lesitha Jeeva Kumari, J., Sudandiradoss, C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4435748/
https://www.ncbi.nlm.nih.gov/pubmed/25985439
http://dx.doi.org/10.1371/journal.pone.0126787
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author Jesu Jaya Sudan, R.
Lesitha Jeeva Kumari, J.
Sudandiradoss, C.
author_facet Jesu Jaya Sudan, R.
Lesitha Jeeva Kumari, J.
Sudandiradoss, C.
author_sort Jesu Jaya Sudan, R.
collection PubMed
description Chelation therapy is one of the most appreciated methods in the treatment of metal induced disease predisposition. Coordination chemistry provides a way to understand metal association in biological structures. In this work we have implemented coordination chemistry to study nickel coordination due to its high impact in industrial usage and thereby health consequences. This paper reports the analysis of nickel coordination from a large dataset of nickel bound structures and sequences. Coordination patterns predicted from the structures are reported in terms of donors, chelate length, coordination number, chelate geometry, structural fold and architecture. The analysis revealed histidine as the most favored residue in nickel coordination. The most common chelates identified were histidine based namely HHH, HDH, HEH and HH spaced at specific intervals. Though a maximum coordination number of 8 was observed, the presence of a single protein donor was noted to be mandatory in nickel coordination. The coordination pattern did not reveal any specific fold, nevertheless we report preferable residue spacing for specific structural architecture. In contrast, the analysis of nickel binding proteins from bacterial and archeal species revealed no common coordination patterns. Nickel binding sequence motifs were noted to be organism specific and protein class specific. As a result we identified about 13 signatures derived from 13 classes of nickel binding proteins. The specifications on nickel coordination presented in this paper will prove beneficial for developing better chelation strategies.
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spelling pubmed-44357482015-05-27 Ab Initio Coordination Chemistry for Nickel Chelation Motifs Jesu Jaya Sudan, R. Lesitha Jeeva Kumari, J. Sudandiradoss, C. PLoS One Research Article Chelation therapy is one of the most appreciated methods in the treatment of metal induced disease predisposition. Coordination chemistry provides a way to understand metal association in biological structures. In this work we have implemented coordination chemistry to study nickel coordination due to its high impact in industrial usage and thereby health consequences. This paper reports the analysis of nickel coordination from a large dataset of nickel bound structures and sequences. Coordination patterns predicted from the structures are reported in terms of donors, chelate length, coordination number, chelate geometry, structural fold and architecture. The analysis revealed histidine as the most favored residue in nickel coordination. The most common chelates identified were histidine based namely HHH, HDH, HEH and HH spaced at specific intervals. Though a maximum coordination number of 8 was observed, the presence of a single protein donor was noted to be mandatory in nickel coordination. The coordination pattern did not reveal any specific fold, nevertheless we report preferable residue spacing for specific structural architecture. In contrast, the analysis of nickel binding proteins from bacterial and archeal species revealed no common coordination patterns. Nickel binding sequence motifs were noted to be organism specific and protein class specific. As a result we identified about 13 signatures derived from 13 classes of nickel binding proteins. The specifications on nickel coordination presented in this paper will prove beneficial for developing better chelation strategies. Public Library of Science 2015-05-18 /pmc/articles/PMC4435748/ /pubmed/25985439 http://dx.doi.org/10.1371/journal.pone.0126787 Text en © 2015 Jesu Jaya Sudan et al http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.
spellingShingle Research Article
Jesu Jaya Sudan, R.
Lesitha Jeeva Kumari, J.
Sudandiradoss, C.
Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title_full Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title_fullStr Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title_full_unstemmed Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title_short Ab Initio Coordination Chemistry for Nickel Chelation Motifs
title_sort ab initio coordination chemistry for nickel chelation motifs
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4435748/
https://www.ncbi.nlm.nih.gov/pubmed/25985439
http://dx.doi.org/10.1371/journal.pone.0126787
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