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Validated Ligand Binding Sites in CCK Receptors. Next Step: Computer-Aided Design of Novel CCK Ligands

[ Vol. 7 , Issue. 12 ]


Irina G. Tikhonova, Esther Marco, Elodie Lahlou-Archer, Ingrid Langer, Magali Foucaud, Bernard Maigret and Daniel Fourmy   Pages 1243 - 1247 ( 5 )


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.


G-protein coupled receptors, molecular dynamic, serotonin receptor, cholecystokinin, CCK1R


IFR 31, Institut Louis Bugnard, BP 84225, Unité 531, 31432 Toulouse Cedex 4.

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