Determination of copper binding sites in peptides containing basic residues: a combined experimental and theoretical study Academic Article uri icon


  • The energetics of monodentate Cu+ binding to model systems representing amino acid side chains and bidentate Cu+ binding in amino acid residues are investigated using electronic structure methods. Results from these calculations are compared with mass spectral data to determine Cu+ binding sites for gas-phase [M+Cu]+ peptide ions. Calculated monodentate Cu+ binding energies for amino acid models predict a relative Cu+ affinity ordering: arg > his > lys > cys > ser, whereas bidentate Cu+ binding energies give a relative Cu+ affinity ordering of arg > lys > his > gln > asn > glu > asp. Calculated results are in agreement with current and published experimental results. 2001 Elsevier Science B.V.

published proceedings


author list (cited authors)

  • Bluhm, B. K., Shields, S. J., Bayse, C. A., Hall, M. B., & Russell, D. H.

citation count

  • 41

complete list of authors

  • Bluhm, BK||Shields, SJ||Bayse, CA||Hall, MB||Russell, DH

publication date

  • February 2001