title: The folding of a metallopeptide.
abstract: We have applied solid-phase synthesis methods for the construction of tris(bipyridyl) peptidic ligands that coordinate Fe(ii) ions with high affinity and fold into stable mononuclear metallopeptides. The main factors influencing the folding pathway and chiral control of the peptidic ligands around the metal ions have been studied both by experimental techniques (CD, UV-vis and NMR) and molecular modeling tools. Amongst the numerous molecular variables that have been studied, this study clearly illustrates how the chirality of a given set of aminoacids (proline in this case) of the peptide dictates the chirality of the metal center of the resulting metallopeptide. Moreover, the relatively hydrophobic peptidic models used in this work show that the most stable structures present reduced solvent contacts and, in counterpart, stabilize the cis configuration of the proline residues.
authors.affiliation: Departamento de Química Inorgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain. miguel.vazquez.lopez@usc.es.
authors.forename: Ilaria
authors.initials: I
authors.lastname: Gamba
authors.affiliation: Departamento de Química Inorgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain. miguel.vazquez.lopez@usc.es.
authors.forename: Gustavo
authors.initials: G
authors.lastname: Rama
authors.affiliation: Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola, Spain. jeandidier.marechal@uab.cat.
authors.forename: Elisabeth
authors.initials: E
authors.lastname: Ortega-Carrasco
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, 56124 Pisa, Italy.
authors.forename: Roberto
authors.initials: R
authors.lastname: Berardozzi
authors.affiliation: Departamento de Química Orgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS), Universidade de Santiago de Compostela 15782 Santiago de Compostela, Spain. eugenio.vazquez@usc.es.
authors.forename: Víctor M
authors.initials: VM
authors.lastname: Sánchez-Pedregal
authors.affiliation: Dipartimento di Chimica e Chimica Industriale, Università di Pisa, 56124 Pisa, Italy.
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Di Bari
authors.affiliation: Departament de Química, Universitat Autònoma de Barcelona, 08193 Cerdanyola, Spain. jeandidier.marechal@uab.cat.
authors.forename: Jean-Didier
authors.initials: JD
authors.lastname: Maréchal
authors.affiliation: Departamento de Química Orgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS), Universidade de Santiago de Compostela 15782 Santiago de Compostela, Spain. eugenio.vazquez@usc.es.
authors.forename: M Eugenio
authors.initials: ME
authors.lastname: Vázquez
authors.affiliation: Departamento de Química Inorgánica and Centro Singular de Investigación en Química Biolóxica e Materiais Moleculares (CiQUS), Universidade de Santiago de Compostela, 15782 Santiago de Compostela, Spain. miguel.vazquez.lopez@usc.es.
authors.forename: Miguel
authors.initials: M
authors.lastname: Vázquez López
mesh_terms: D015082:2,2'-Dipyridyl / Q000737:chemistry; D005296:Ferrous Compounds / Q000737:chemistry; D008667:Metalloproteins / Q000737:chemistry*; D015394:Molecular Structure; D010455:Peptides / Q000737:chemistry*; D017510:Protein Folding; D011789:Quantum Theory
chemical_list: D005296:Ferrous Compounds; D008667:Metalloproteins; D010455:Peptides; D015082:2,2'-Dipyridyl