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Prediction of allosteric sites and mediating interactions through bond-to-bond propensities

Abstract:

Allostery is a fundamental mechanism of biological regulation, in which binding of a molecule at a distant location affects the active site of a protein. Allosteric sites provide targets to fine-tune protein activity, yet we lack computational methodologies to predict them. Here we present an efficient graph-theoretical framework to reveal allosteric interactions (atoms and communication pathways strongly coupled to the active site) without a priori information of their location. Using an ato...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's version

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Publisher copy:
10.1038/ncomms12477

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Institution:
University of Oxford
Division:
MPLS Division
Department:
Engineering Science
Role:
Author
ORCID:
0000-0003-2426-6404
Publisher:
Springer Nature Publisher's website
Journal:
Nature Communications Journal website
Volume:
7
Pages:
Article: 12477
Publication date:
2016-08-26
Acceptance date:
2016-07-05
DOI:
EISSN:
2041-1723
Pubs id:
pubs:890992
URN:
uri:a3fa491f-ff24-475a-ad58-ed195ed37ea3
UUID:
uuid:a3fa491f-ff24-475a-ad58-ed195ed37ea3
Local pid:
pubs:890992

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