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Rigidity analysis of HIV-1 protease
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Heal, J. W., Wells, Stephen A., Jiménez Roldán, J. E. (José Emilio), Freedman, R. B. and Roemer, Rudolf A.. (2011) Rigidity analysis of HIV-1 protease. Journal of Physics: Conference Series, Vol.286 (No.1). article no. 012006. ISSN 1742-6596
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Official URL: http://dx.doi.org/10.1088/1742-6596/286/1/012006
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 > Life Sciences (2010- ) Faculty of Science > Molecular Organisation and Assembly in Cells (MOAC) Faculty of Science > Physics Faculty of 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 |
| Volume: | Vol.286 |
| Number: | No.1 |
| Page Range: | article no. 012006 |
| Identification Number: | 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 |
| References: | [1] Jacobs D J and Thorpe M F 1995 Physical Review Letters 75 4051 |
| URI: | http://wrap.warwick.ac.uk/id/eprint/38140 |
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