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Rigidity analysis of HIV-1 protease

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Heal, Jack W., Wells, Stephen A., Jiménez Roldán, J. E. (José Emilio), Freedman, R. B. and Römer, Rudolf A. (2011) Rigidity analysis of HIV-1 protease. Journal of Physics: Conference Series, Vol.286 (No.1). article no. 012006. doi:10.1088/1742-6596/286/1/012006

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Official URL: http://dx.doi.org/10.1088/1742-6596/286/1/012006

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Abstract

We present a rigidity analysis on a large number of X-ray crystal structures of the enzyme HIV-1 protease using the 'pebble game' algorithm of the software first. We find that although the rigidity profile remains similar across a comprehensive set of high resolution structures, the profile changes significantly in the presence of an inhibitor. Our study shows that the action of the inhibitors is to restrict the exibility of the beta-hairpin flaps which allow access to the active site. The results are discussed in the context of full molecular dynamics simulations as well as data from NMR experiments.

Item Type: Journal Article
Subjects: Q Science > QP Physiology
Q Science > QR Microbiology > QR355 Virology
Divisions: Faculty of Science, Engineering and Medicine > Science > Life Sciences (2010- )
Faculty of Science, Engineering and Medicine > Research Centres > Molecular Organisation and Assembly in Cells (MOAC)
Faculty of Science, Engineering and Medicine > Science > Physics
Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH): HIV (Viruses) -- Enzymes -- Research, Protease inhibitors -- Research
Journal or Publication Title: Journal of Physics: Conference Series
Publisher: Institute of Physics Publishing Ltd.
ISSN: 1742-6596
Official Date: 2011
Dates:
DateEvent
2011Published
Volume: Vol.286
Number: No.1
Page Range: article no. 012006
DOI: 10.1088/1742-6596/286/1/012006
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Version or Related Resource: Heal, J. W., et al. (2010). Rigidity analysis of HIV-1 protease. Conference on Condensed Matter and Materials Physics (CMMP10), University of Warwick, Coventry, Dec 14-16, 2010

Data sourced from Thomson Reuters' Web of Knowledge

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