| Importance of V3 Loop Flexibility and Net Charge in the Context of Co-Receptor Recognition. A Molecular Dynamics Study on HIV gp120. | |
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MedLine Citation:
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PMID: 22292949 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
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The entry of HIV-1 into a host cell requires the interaction of envelope glycoprotein gp120 with CD4 receptor as well as a co-receptor, which can be either CCR5 or CXCR4. The third variable loop (V3) of HIV-1 gp120 plays an important role in co-receptor selection (CCR5 or CXCR4) and also acts as an epitope for neutralizing antibodies against gp120. Here we have performed long time molecular dynamics simulations of two gp120 structures that are representatives of a R5 and X4 strains in the CD4-free and CD4-bound states. The results indicate some conserved features in both systems, such as the rigidity of the gp120 core, the conservation of the CD4 Phe43-gp120 binding cavity contacts, a high flexibility of the V3 loop particularly in the CD4 bound form. Analysis of the distribution of V3 loop's net charge shows it to be more positive for the gp120 sequences selecting CXCR4 co-receptor, letting us to propose that V3 loop net charge and flexibility are the two main elements in the co-receptor selection. |
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Authors:
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B Chandramouli; G Chillemi; I Abbate; M R Capobianchi; G Rozera; A Desideri |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: Journal of biomolecular structure & dynamics Volume: 29 ISSN: 1538-0254 ISO Abbreviation: J. Biomol. Struct. Dyn. Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-02-01 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 8404176 Medline TA: J Biomol Struct Dyn Country: United States |
Other Details:
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Languages: eng Pagination: 879-91 Citation Subset: IM |
Affiliation:
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Department of Biology, University of Rome Tor Vergata, Via Della Ricerca Scientifica, Rome 00133, Italy. desideri@uniroma2.it. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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