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Structural and Chemical Biology @ Vanderbilt University |
Computational Modeling of Serotonin Transporter
Members: Kristian Kaufmann
all research projects
The serotonin transporter (SERT) transports serotonin across plasma membranes. As a member of the neurotransmitter/sodium symporter (NSS) family of proteins, SERTs assist in the termination of the neurochemical signaling through re-uptake of serotonin into serotonergic neurons and surrounding glia. SERTs are a target of multiple anti-depressant drugs as well as substances of abuse such as cocaine and ecstasy. No high-resolution structure of SERT is currently available. However, an X-ray crystal structure of a bacterial leucine transporter, a SERT homologue, has recently been reported.
We study the structure and function of NSS transporters (e.g SERT, dopamine transporter, norepinephrine transporter) using quantitative structure activity relationships (QSAR), evolutionary analysis of sequences, comparative models, and docking of small molecules. In the figure you see serotonin in complex with a model of SERT. The coloring of the serotonin displays the differential sensitivity of human and Drosophila SERTs for tryptamine substitutions from a QSAR study of tryptamine uptake in human and Drosophila SERT.
Members: Kristian Kaufmann
all research projects
The serotonin transporter (SERT) transports serotonin across plasma membranes. As a member of the neurotransmitter/sodium symporter (NSS) family of proteins, SERTs assist in the termination of the neurochemical signaling through re-uptake of serotonin into serotonergic neurons and surrounding glia. SERTs are a target of multiple anti-depressant drugs as well as substances of abuse such as cocaine and ecstasy. No high-resolution structure of SERT is currently available. However, an X-ray crystal structure of a bacterial leucine transporter, a SERT homologue, has recently been reported.
We study the structure and function of NSS transporters (e.g SERT, dopamine transporter, norepinephrine transporter) using quantitative structure activity relationships (QSAR), evolutionary analysis of sequences, comparative models, and docking of small molecules. In the figure you see serotonin in complex with a model of SERT. The coloring of the serotonin displays the differential sensitivity of human and Drosophila SERTs for tryptamine substitutions from a QSAR study of tryptamine uptake in human and Drosophila SERT.