title: Validated ligand binding sites in CCK receptors. next step: computer-aided design of novel CCK ligands.
abstract: Computer-aided drug design becomes an important part of G-protein coupled receptors (GPCR) drug discovery process that is applied for improving the efficiency of derivation and optimization of novel ligands. It represents the combination of methods that use structural information of a receptor binding site of known ligands to design new ligands. In this report, we give a brief description of ligand binding sites in cholecystokinin and gastrin receptors (CCK1R and CCK2R) which were delineated using experimental and computational methods, and then, we show how the validated ligand binding sites can be used to design and improve novel ligands. The translation of the knowledge of ligand-binding sites of different GPCRs to computer-aided design of novel ligands is summarized.
authors.affiliation: INSERM, Institut National de la Santé et de la Recherche Médicale, Unit 531, Institut Fédératif de recherche, Toulouse, France.
authors.forename: Irina G
authors.initials: IG
authors.lastname: Tikhonova
authors.forename: Esther
authors.initials: E
authors.lastname: Marco
authors.forename: Elodie
authors.initials: E
authors.lastname: Lahlou-Archer
authors.forename: Ingrid
authors.initials: I
authors.lastname: Langer
authors.forename: Magali
authors.initials: M
authors.lastname: Foucaud
authors.forename: Bernard
authors.initials: B
authors.lastname: Maigret
authors.forename: Daniel
authors.initials: D
authors.lastname: Fourmy
mesh_terms: D000818:Animals; D001665:Binding Sites; D002766:Cholecystokinin / Q000378:metabolism*; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008024:Ligands; D011949:Receptors, Cholecystokinin / Q000378:metabolism*; D015203:Reproducibility of Results
chemical_list: D008024:Ligands; D011949:Receptors, Cholecystokinin; D002766:Cholecystokinin