title: The structure of the Ce(III)-angiotensin II complex as obtained from NMR data and molecular dynamics calculations.
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 Ca(2+). Paramagnetic shifts induced by the metal were used for the determination of dissociation constant and complex stoichiometry. ROESY cross-peaks and 3 J(HN-H)(alpha) 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.
authors.affiliation: Department of Chemistry and the NMR Center, University of Siena, Via Aldo Moro, 53100 Siena, Italy.
authors.forename: Nicola
authors.initials: N
authors.lastname: D'Amelio
authors.forename: Elena
authors.initials: E
authors.lastname: Gaggelli
authors.forename: Nicola
authors.initials: N
authors.lastname: Gaggelli
authors.forename: Francesca
authors.initials: F
authors.lastname: Mancini
authors.forename: Elena
authors.initials: E
authors.lastname: Molteni
authors.forename: Daniela
authors.initials: D
authors.lastname: Valensin
authors.forename: Gianni
authors.initials: G
authors.lastname: Valensin
mesh_terms: D000595:Amino Acid Sequence; D000804:Angiotensin II / Q000737:chemistry*; D001224:Aspartic Acid / Q000737:chemistry; D002563:Cerium / Q000737:chemistry*; D003198:Computer Simulation; D006863:Hydrogen-Ion Concentration; D007700:Kinetics; D008958:Models, Molecular; D019906:Nuclear Magnetic Resonance, Biomolecular; D009942:Organometallic Compounds / Q000737:chemistry*; D010649:Phenylalanine / Q000737:chemistry; D017434:Protein Structure, Tertiary
chemical_list: D009942:Organometallic Compounds; D000804:Angiotensin II; D002563:Cerium; D001224:Aspartic Acid; D010649:Phenylalanine