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J Med Chem. 2001 Jan 4;44(1):27-35.

Molecular modeling of the GABA/GABA(B) receptor complex.

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Laboratoire de Pharmacochimie de la Communication Cellulaire, UMR CNRS/ULP 7081, Faculté de Pharmacie, 74 route du Rhin, 67400 Illkirch-Graffenstaden, France.


A three-dimensional model of the extracellular domain of the GABA(B) receptor has been built by homology with the leucine/isoleucine/valine-binding protein. The complete putative GABA-binding site in the extracellular domain is described in both the open and closed states. The dynamics of the "Venus flytrap" mechanism has been studied, suggesting that the molecular dipole moments play a key role in GABA binding and receptor activation. Important residues putatively implicated either in ligand binding or in the dynamics of the receptor are pinpointed, thus highlighting target residues for mutagenesis experiments and model validation.

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