Mechanism of action of cyclophilin a explored by metadynamics simulations.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 19282959.
- Also identified by DOI 10.1371/journal.pcbi.1000309 and PMC identifier 2643488.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
Abstract
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.
Medical subject headings
- Capsid Proteins
- Cyclophilin A
- HIV-1
- Models, Chemical
- Models, Molecular
- Water