Abstract
The serotonin transporter (SERT) is one of the neurotransmitter transporters that plays a critical role in the regulation of endogenous amine concentrations and therefore is an important target for therapeutic agents affecting the central nervous system. The recently published, high resolution X-ray structure of the closely related amino acid transporter, Aquifex aeolicus leucine transporter (LeuT), provides an opportunity to develop a three-dimensional model of the structure of SERT. We present herein a homology model of SERT using LeuT as the template and containing escitalopram as a bound ligand. Our model explains selectivities known from mutational studies and varying ligand data, which are discussed and illustrated in the paper.
Original language | English |
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Journal | ChemMedChem |
Volume | 2 |
Issue number | 6 |
Pages (from-to) | 815-826 |
Number of pages | 12 |
ISSN | 1860-7179 |
DOIs | |
Publication status | Published - 2007 |
Keywords
- Escitalopram
- Homology modeling
- Molecular recognition
- Serotonin transporter
- Structure–activity relationships