Please use this identifier to cite or link to this item: https://research.matf.bg.ac.rs/handle/123456789/321
Title: A structural entropy index to analyse local conformations in intrinsically disordered proteins
Authors: Akhila, Melarkode Vattekatte
Narwani, Tarun Jairaj
Floch, Aline
Maljković, Mirjana
Bisoo, Soubika
Shinada, Nicolas K
Kranjc, Agata
Gelly, Jean-Christophe
Srinivasan, Narayanaswamy
Mitić, Nenad 
de Brevern, Alexandre G
Affiliations: Informatics and Computer Science 
Keywords: Entropy;Flexibility;Protein structures;Rigidity;Structural alphabet
Issue Date: 2020
Journal: Journal of structural biology
Abstract: 
Sequence - structure - function paradigm has been revolutionized by the discovery of disordered regions and disordered proteins more than two decades ago. While the definition of rigidity is simple with X-ray structures, the notion of flexibility is linked to high experimental B-factors. The definition of disordered regions is more complex as in these same X-ray structures; it is associated to the position of missing residues. Thus a continuum so seems to exist between rigidity, flexibility and disorder. However, it had not been precisely described. In this study, we used an ensemble of disordered proteins (or regions) and, we applied a structural alphabet to analyse their local conformation. This structural alphabet, namely Protein Blocks, had been efficiently used to highlight rigid local domains within flexible regions and so discriminates deformability and mobility concepts. Using an entropy index derived from this structural alphabet, we underlined its interest to measure these local dynamics, and to quantify, for the first time, continuum states from rigidity to flexibility and finally disorder. We also highlight non-disordered regions in the ensemble of disordered proteins in our study.
URI: https://research.matf.bg.ac.rs/handle/123456789/321
ISSN: 10478477
DOI: 10.1016/j.jsb.2020.107464
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