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A Euclidean Perspective on the Unfolding of Azurin: Spatial Correlations.

ABSTRACT: 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)-labeled wild-type azurin and five variants with mutations to Cu-ligating residues. We find that in the early stages of unfolding, the ?-strands exhibit the most structural stability. The conserved residues comprising the hydrophobic core are dislocated only after nearly complete unfolding of the ?-barrel. Attachment of the Ru-complex at His83 does not destabilize the protein fold, despite causing some degree of structural rearrangement. Notably, 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.

SUBMITTER: Warren JJ

PROVIDER: S-EPMC3708666 | biostudies-literature | 2013 Apr

REPOSITORIES: biostudies-literature

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A Euclidean Perspective on the Unfolding of Azurin: Spatial Correlations.

Warren Jeffrey J JJ Gray Harry B HB Winkler Jay R JR Kozak John J JJ

Molecular physics 20130401 7

We investigate the stability to structural perturbation of <i>Pseudomonas aeruginosa</i> azurin using a previously developed geometric model. Our analysis considers Ru(2,2',6',2″-terpyridine)(1,10-phenanthroline)(His83)-labeled 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 ...[more]

PMID: 23853392

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