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

J Am Chem Soc. 2009 Oct 7;131(39):13992-9. doi: 10.1021/ja901308v.

Abstract

(65)Cu 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 (65)Cu 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.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Azurin / chemistry*
  • Catalytic Domain
  • Cold Temperature
  • Copper / chemistry*
  • Isotopes / chemistry
  • Models, Chemical
  • Nuclear Magnetic Resonance, Biomolecular
  • Quantum Theory

Substances

  • Isotopes
  • Azurin
  • Copper