title: Homology model of the rainbow trout estrogen receptor (rtERalpha) and docking of endocrine disrupting chemicals (EDCs).
abstract: A model for rainbow trout (Oncorhynchus mykiss) estrogen receptor (rtERa) was built by homology with the human estrogen receptor (hERa). A high level of sequence conservation between the two receptors was found with 64% and 80% of identity and similarity, respectively. Selected endocrine disrupting chemicals were docked into the ligand binding domain (LBD) of rtERa and the corresponding free binding energies Delta(DeltaG(bind)) values were calculated. A Quantitative Structure-Activity Relationship (QSAR) model between the relative binding affinity data and the Delta(DeltaG(bind)) values was derived in order to predict which further organic pollutants are likely to bind to rtERa.
authors.affiliation: LPTC, Université de Bordeaux 1, UMR 5472 CNRS, 351 Cours de la Libération, 33405 Talence Cedex, France. n.geneste@lptc.u-bordeaux1.fr
authors.forename: N
authors.initials: N
authors.lastname: Marchand-Geneste
authors.forename: M
authors.initials: M
authors.lastname: Cazaunau
authors.forename: A J M
authors.initials: AJ
authors.lastname: Carpy
authors.forename: M
authors.initials: M
authors.lastname: Laguerre
authors.forename: J M
authors.initials: JM
authors.lastname: Porcher
authors.forename: J
authors.initials: J
authors.lastname: Devillers
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D004703:Endocrine System / Q000187:drug effects*; D047628:Estrogen Receptor alpha / Q000737:chemistry*; D006801:Humans; D008958:Models, Molecular; D008969:Molecular Sequence Data; D017686:Oncorhynchus mykiss; D017386:Sequence Homology, Amino Acid
chemical_list: D047628:Estrogen Receptor alpha