Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4787
Title: The structure of the Ce(III)-Angiotensin II complex as obtained from NMR data and molecular dynamics calculations
Authors: N., D'Amelio
Gaggelli, Elena 
Gaggelli, Nicola 
F., Mancini
E., Molteni
Valensin, Daniela 
Valensin, Gianni 
Issue Date: 2003
Project: None 
Journal: JOURNAL OF INORGANIC BIOCHEMISTRY
Abstract: 
Angiotensin II is shown by nuclear magnetic resonance (NMR) to form a complex in water at pH 4.0 with cerium(III), the ideal paramagnetic probe for Ca2+. Paramagnetic shifts induced by the metal were used for the determination of dissociation constant and complex stoichiometry. ROESY cross-peaks and 3JHN-Hα coupling constants were converted into distance and angular constraints to determine the structure of the complex by molecular dynamics using the simulated annealing protocol. The complex is kinetically labile and involves the Asp-1 side chain and the Phe-8 terminal carboxylates as binding groups resembling a hairpin which has been suggested as a possible biologically active structure.
Description: 
36822
URI: http://hdl.handle.net/20.500.12779/4787
ISSN: 0162-0134
DOI: 10.1016/S0162-0134(03)00098-9
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