Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation

…, S Sinning, K Severinsen, CG Hansen…

Index: Celik, Leyla; Sinning, Steffen; Severinsen, Kasper; Hansen, Carsten G.; Moller, Maria S.; Bols, Mikael; Wiborg, Ove; Schiott, Birgit Journal of the American Chemical Society, 2008 , vol. 130, # 12 p. 3853 - 3865

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Citation Number: 94

Abstract

Molecular modeling and structure-activity relationship studies were performed to propose a model for binding of the neurotransmitter serotonin (5-HT) to the human serotonin transporter (hSERT). Homology models were constructed using the crystal structure of a bacterial homologue, the leucine transporter from Aquifex aeolicus, as the template and three slightly different sequence alignments. Induced fit docking of 5-HT into hSERT ...