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通过元动力学模拟探索亲环蛋白A的作用机制。

Mechanism of action of cyclophilin a explored by metadynamics simulations.

作者信息

Leone Vanessa, Lattanzi Gianluca, Molteni Carla, Carloni Paolo

机构信息

International School for Advanced Studies (SISSA), Trieste, Italy.

出版信息

PLoS Comput Biol. 2009 Mar;5(3):e1000309. doi: 10.1371/journal.pcbi.1000309. Epub 2009 Mar 13.

DOI:10.1371/journal.pcbi.1000309
PMID:19282959
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2643488/
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.

摘要

反式/顺式脯氨酰异构化参与了多个生物过程，包括多种疾病的发展。在HIV-1衣壳蛋白（CA）中，这样的过程发生在病毒体的脱壳和募集过程中，并由亲环蛋白A（CypA）催化。在此，我们使用元动力学模拟来研究CA的模型底物HAGPIA在水中及其靶蛋白CypA中的异构化。我们的结果使我们能够提出一个新的机制假说，该假说最终与所有现有的分子生物学数据一致。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/cf70a2c33f53/pcbi.1000309.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/1a53a3d49bbf/pcbi.1000309.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/ca4bbd30ea45/pcbi.1000309.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/375c7394d403/pcbi.1000309.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/2f75c65d8ed9/pcbi.1000309.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/fcb6919b9281/pcbi.1000309.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/cf70a2c33f53/pcbi.1000309.g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/1a53a3d49bbf/pcbi.1000309.g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/ca4bbd30ea45/pcbi.1000309.g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/375c7394d403/pcbi.1000309.g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/2f75c65d8ed9/pcbi.1000309.g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/fcb6919b9281/pcbi.1000309.g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/2cd3/2643488/cf70a2c33f53/pcbi.1000309.g006.jpg

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