Document Detail

Interactions of Zn(II) with single and multiple amino acids. Insights from density functional and ab initio calculations.
MedLine Citation:
PMID:  23019170     Owner:  NLM     Status:  In-Data-Review    
Calculations were performed to study the interactions of metal ions (M) with (multiple) amino acids (AA) and fill the gap between single AA and proteins. A complete conformational search results in nine and eleven ZnGly isomers at B3P86 and MP2 levels, respectively, and four populated conformers of glycine are responsible for production of these isomers. For all M, the isomers via the OO and NO binding modes are the main constituents, and the OO mode is favored by stronger electrostatic interactions. Binding with more glycines causes larger structural distortions, improves relative stabilities of monodentate binding isomers and generates new binding modes (e.g. ZnB(III) via only the hydroxyl group). The scaling factor of Zn(Gly)(n) structures, the ratio of its binding affinity versus the sum of comprising ZnGly isomers, is linear with glycine number (n), and the linear relationship may not be altered by mutations of glycines and M. It thus allows to estimate M(AA)(n) binding affinities (n ≥ 2) from the comprising MAA structures and analyze their structures with kinetic methods. The DFT and MP2 results become comparable by increasing metal coordination, e.g. the ZnB(III) versus ZnA(I) (zwitterionic) relative energy differs by 41.9 kcal mol(-1) at B3P86 and MP2 levels and is close by addition of three water molecules (4.1 kcal mol(-1) ). The presence of water solvent improves the relative stabilities of monodentate binding isomers and results in a broader conformational distribution. Copyright © 2012 John Wiley & Sons, Ltd.
Gang Yang; Rongxiu Zhu; Lijun Zhou; Chengbu Liu
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of mass spectrometry : JMS     Volume:  47     ISSN:  1096-9888     ISO Abbreviation:  J Mass Spectrom     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-09-28     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9504818     Medline TA:  J Mass Spectrom     Country:  England    
Other Details:
Languages:  eng     Pagination:  1372-83     Citation Subset:  IM    
Copyright Information:
Copyright © 2012 John Wiley & Sons, Ltd.
Institute of Theoretical Chemistry, Shandong University, Jinan, 250100, P. R. China; Low Carbon Energy Institute, China University of Mining and Technology, Xuzhou, 221116, P. R. China.
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