Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations

Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In the HIV-1 capsid protein (CA), such a process takes place in the uncoating and recruitment of the virion and is catalyzed by cyclophilin A (CypA). Here, we use metadynamics...

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Detalles Bibliográficos
Autores principales: Leone, Vanessa, Lattanzi, Gianluca, Molteni, Carla, Carloni, Paolo
Formato: Texto
Lenguaje:English
Publicado: Public Library of Science 2009
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2643488/
https://www.ncbi.nlm.nih.gov/pubmed/19282959
http://dx.doi.org/10.1371/journal.pcbi.1000309
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author Leone, Vanessa
Lattanzi, Gianluca
Molteni, Carla
Carloni, Paolo
author_facet Leone, Vanessa
Lattanzi, Gianluca
Molteni, Carla
Carloni, Paolo
author_sort Leone, Vanessa
collection PubMed
description Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In the HIV-1 capsid protein (CA), such a process takes place in the uncoating and recruitment of the virion and is catalyzed by cyclophilin A (CypA). Here, we use metadynamics simulations to investigate the isomerization of CA's model substrate HAGPIA in water and in its target protein CypA. Our results allow us to propose a novel mechanistic hypothesis, which is finally consistent with all of the available molecular biology data.
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spelling pubmed-26434882009-03-13 Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations Leone, Vanessa Lattanzi, Gianluca Molteni, Carla Carloni, Paolo PLoS Comput Biol Research Article Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In the HIV-1 capsid protein (CA), such a process takes place in the uncoating and recruitment of the virion and is catalyzed by cyclophilin A (CypA). Here, we use metadynamics simulations to investigate the isomerization of CA's model substrate HAGPIA in water and in its target protein CypA. Our results allow us to propose a novel mechanistic hypothesis, which is finally consistent with all of the available molecular biology data. Public Library of Science 2009-03-13 /pmc/articles/PMC2643488/ /pubmed/19282959 http://dx.doi.org/10.1371/journal.pcbi.1000309 Text en Leone et al. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.
spellingShingle Research Article
Leone, Vanessa
Lattanzi, Gianluca
Molteni, Carla
Carloni, Paolo
Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title_full Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title_fullStr Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title_full_unstemmed Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title_short Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
title_sort mechanism of action of cyclophilin a explored by metadynamics simulations
topic Research Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2643488/
https://www.ncbi.nlm.nih.gov/pubmed/19282959
http://dx.doi.org/10.1371/journal.pcbi.1000309
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