Low temperature 65Cu NMR spectroscopy of the Cu+ site in azurin

Andrew S. Lipton, Robert W. Heck, Wibe A. De Jong, Amy R. Gao, Xiongjian Wu, Adrienne Roehrich, Gerard S. Harbison, Paul D. Ellis

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

65Cu central-transition NMR spectroscopy of the blue copper protein azurin in the reduced Cu(I) state, conducted at 18.8 T and 10 K, gave a strongly second order quadrupole perturbed spectrum, which yielded a 65Cu quadrupole coupling constant of ±71.2 ± 1 MHz, corresponding to an electric field gradient of ±1.49 atomic units at the copper site, and an asymmetry parameter of approximately 0.2. Quantum chemical calculations employing second order Møller-Plesset perturbation theory and large basis sets successfully reproduced these experimental results. Sensitivity and relaxation times were quite favorable, suggesting that NMR may be a useful probe of the electronic state of copper sites in proteins.

Original languageEnglish (US)
Pages (from-to)13992-13999
Number of pages8
JournalJournal of the American Chemical Society
Volume131
Issue number39
DOIs
StatePublished - Oct 7 2009

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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    Lipton, A. S., Heck, R. W., De Jong, W. A., Gao, A. R., Wu, X., Roehrich, A., Harbison, G. S., & Ellis, P. D. (2009). Low temperature 65Cu NMR spectroscopy of the Cu+ site in azurin. Journal of the American Chemical Society, 131(39), 13992-13999. https://doi.org/10.1021/ja901308v