The solution structure of a copper(II) compound of a new cyclic octapeptide by EPR spectroscopy and force field calculations

Comba, P, Cusack, R, Fairlie, DP, Gahan, LR, Hanson, GR, Kazmaier, U and Ramlow, A (1998) The solution structure of a copper(II) compound of a new cyclic octapeptide by EPR spectroscopy and force field calculations. Inorganic Chemistry, 37 26: 6721-6727. doi:10.1021/ic9809299


Author Comba, P
Cusack, R
Fairlie, DP
Gahan, LR
Hanson, GR
Kazmaier, U
Ramlow, A
Title The solution structure of a copper(II) compound of a new cyclic octapeptide by EPR spectroscopy and force field calculations
Journal name Inorganic Chemistry   Check publisher's open access policy
ISSN 0020-1669
Publication date 1998-01-01
Sub-type Article (original research)
DOI 10.1021/ic9809299
Volume 37
Issue 26
Start page 6721
End page 6727
Total pages 7
Language eng
Abstract A new cyclic octapeptide, cyclo(Ile-Ser-(Gly)Thz-Ile-Thr-(Gly)Thz) (PatN), related to patellamide A, has been synthesized and reacted with copper(II) and base to form mono- and dinuclear complexes. The coordination environments around copper(TI) have been characterized by EPR spectroscopy. The solution structure of the thermodynamically most stable product, a purple dicopper(TI) compound, has been examined by simulating weakly dipole-dipole coupled EPR spectra based upon structural parameters obtained from force field (MM and MD) calculations. The MM-EPR method produces a saddle-shaped structure for [Cu-2(PatN)(OH2)(6)] that is similar to the known solution structure of patellamide A and the known solid-state structure of [Cu-2(AscidH(2))CO3(OH2)(2)]. Compared with the latter, [Cu-2(PatN)] has no carbonate bridge and a significantly flatter topology. The MM-EPR approach to solution-structure determination for paramagnetic metallopeptides may find wide applications to other metallopeptides and metalloproteins.
Keyword Chemistry, Inorganic & Nuclear
Ascidian Lissoclinum-patella
Electron-paramagnetic-resonance
Ionization Mass-spectrometry
Coupling Reagents
Solid-state
Natural-products
Peptide
Conformations
Ascidiacyclamide
Complexes
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemistry and Molecular Biosciences
Institute for Molecular Bioscience - Publications
 
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Created: Mon, 13 Aug 2007, 20:51:02 EST