Computational Comparison of Cation Coordination to Human Prion Peptide Models
2006 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 45, no 21, 8509-8516 p.Article in journal (Refereed) Published
The coordination of the cations Cu(II), Co(II), Rh(III), Ir(III), Ni(II), Pd(II), Pt(II), and Zn(II) to the copper-binding octapeptide region in the human prion protein has been compared through structural optimization. The initial coordination mode used in the calculations is a five-coordinated mode obtained from previously published crystallographic data for Cu(II). The computational results show that, among these cations, the coordinations of Co(II) and Rh(III) are the most similar to that of Cu(II). The cations Ni(II), Pd(II), and Pt(II) prefer a four-coordinate square-planar coordination by the peptide ligand. The paramagnetic Co(II) ion with its large quadrupole moment is not a good substitute for Cu(II) to be used in NMR spectroscopic studies of the coordinated peptide region. Rh(III) has more attractive NMR spectroscopic characteristics than Cu(II) and Co(II) and may represent a suitable substitute for Cu(II) in these types of studies. Some preliminary experimental studies using NMR spectroscopic methods indicate that Rh(III) coordinates the copper-binding octapeptide region of the human prion protein, although further studies are required to determine the mode of interaction in detail.
Place, publisher, year, edition, pages
2006. Vol. 45, no 21, 8509-8516 p.
copper; divalent cation; iron; nickel; peptide fragment; platinum; rhodium; zinc; article; chemical structure; chemistry; human; metabolism; nuclear magnetic resonance spectroscopy; prion; protein conformation; Cations, Divalent; Copper; Humans; Iron; Magnetic Resonance Spectroscopy; Models, Molecular; Nickel; Peptide Fragments; Platinum; Prions; Protein Conformation; Rhodium; Zinc
IdentifiersURN: urn:nbn:se:kth:diva-7296DOI: 10.1021/ic052079kISI: 000241106700013ScopusID: 2-s2.0-33750345360OAI: oai:DiVA.org:kth-7296DiVA: diva2:12260
QC 201008162007-06-042007-06-042010-08-16Bibliographically approved