Ab initio coordination chemistry for nickel chelation motifs.

ABSTRACT: 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 b

SUBMITTER: Sudan RJ 

PROVIDER: S-EPMC4435748 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature