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A Euclidean perspective on the unfolding of azurin: spatial correlations

Warren, Jeffrey J. and Gray, Harry B. and Winkler, Jay R. and Kozak, John J. (2013) A Euclidean perspective on the unfolding of azurin: spatial correlations. Molecular Physics, 111 (7). pp. 922-929. ISSN 0026-8976. PMCID PMC3708666. doi:10.1080/00268976.2012.758324.

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We investigate the stability to structural perturbation of Pseudomonas aeruginosa azurin using a previously developed geometric model. Our analysis considers Ru(2,2′,6′,2″-terpyridine)(1,10-phenanthroline)(His83)-labelled wild-type azurin and five variants with mutations to Cu-ligating residues. We find that in the early stages of unfolding, the β-strands exhibit the most structural stability. The conserved residues comprising the hydrophobic core are dislocated only after nearly complete unfolding of the β-barrel. Attachment of the Ru-complex at His83 does not destabilize the protein fold, despite causing some degree of structural rearrangement. Replacing the Cys112 and/or Met121 Cu ligands does not affect the conformational integrity of the protein. Notably, these results are in accord with experimental evidence, as well as molecular dynamics simulations of the denaturation of azurin.

Item Type:Article
Related URLs:
URLURL TypeDescription CentralArticle
Warren, Jeffrey J.0000-0002-1747-3029
Gray, Harry B.0000-0002-7937-7876
Winkler, Jay R.0000-0002-4453-9716
Additional Information:© 2013 Taylor & Francis. Received: 23 Sep 2012; Accepted: 9 Nov 2012; Accepted author version posted online: 14 Dec 2012; Published online: 23 Jan 2013. Work at Caltech was supported by NIH (GM095037 to JJW, DK019038 to HBG and GM068461 to JRW).
Funding AgencyGrant Number
Subject Keywords:azurin; protein folding; modelling
Issue or Number:7
PubMed Central ID:PMC3708666
Record Number:CaltechAUTHORS:20130924-143326481
Persistent URL:
Official Citation:A Euclidean perspective on the unfolding of azurin: spatial correlations Jeffrey J. Warren, Harry B. Gray, Jay R. Winkler, John J. Kozak Molecular Physics Vol. 111, Iss. 7, 2013
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:41512
Deposited By: Tony Diaz
Deposited On:24 Sep 2013 21:43
Last Modified:10 Nov 2021 04:31

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