| Probing pH-dependent Dissociation of HdeA Dimers. | |
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MedLine Citation:
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PMID: 22026371 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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HdeA protein is a small, ATP-independent, acid stress chaperone that undergoes a dimer- to-monomer transition in acidic environments. The HdeA monomer binds a broad range of proteins to prevent their acid-induced aggregation. To understand better HdeA's function and mechanism, we perform constant-pH molecular dynamics simulations (CPHMD) to elucidate the details of the HdeA dimer dissociation process. First the pKa values of all the acidic titrat- able groups in HdeA are obtained and reveal a large pKa shift only for Glu(37). However, the pH-dependent monomer charge exhibits a large shift from -4 at pH > 6 to +6 at pH = 2.5, suggesting the dramatic change in charge on each monomer may drive dissociation. By com- bining the CPHMD approach with umbrella sampling, we demonstrate a significant stability decrease of the HdeA dimer when the environmental pH changes from 4.0 to 3.5, and identify the key acidic residue - lysine interactions responsible for the observed pH sensing in HdeA chaperon activity function. |
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Authors:
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Bin W Zhang; Lucia Brunetti; Charles Lee Brooks |
Publication Detail:
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Type: JOURNAL ARTICLE Date: 2011-10-25 |
Journal Detail:
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Title: Journal of the American Chemical Society Volume: - ISSN: 1520-5126 ISO Abbreviation: - Publication Date: 2011 Oct |
Date Detail:
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Created Date: 2011-10-26 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 7503056 Medline TA: J Am Chem Soc Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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