Protein structure validation using side-chain chemical shifts.

TitleProtein structure validation using side-chain chemical shifts.
Publication TypeJournal Article
Year of Publication2012
AuthorsSahakyan, A. B., A. Cavalli, W. F. Vranken, and M. Vendruscolo
JournalJ Phys Chem B
Volume116
Issue16
Pagination4754-9
Date Published2012 Apr 26
ISSN1520-5207
KeywordsModels, Molecular, Nuclear Magnetic Resonance, Biomolecular, Protein Conformation, Proteins
Abstract

We present a method of assessing the quality of protein structures based on the use of side-chain NMR chemical shifts. Because these parameters are very accurate reporters of side-chain positions and are highly sensitive to tertiary structure and packing, they are particularly useful for structure validation. To analyze a given structure, we define a quality score, QCS, that compares the chemical shifts calculated from such a structure with the corresponding experimental values in a way that takes account of the errors in the calculations. The results that we report illustrate the advantages in the examination of the quality of protein structures from the perspective of side-chains.

DOI10.1021/jp2122054
Alternate JournalJ Phys Chem B
PubMed ID22455760
Grant List / / Biotechnology and Biological Sciences Research Council / United Kingdom
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