Structure and localisation of drug binding sites on neurotransmitter transporters.

Abstract:

:The dopamine (DAT), serotontin (SERT) and noradrenalin (NET) transporters are molecular targets for different classes of psychotropic drugs. The crystal structure of Aquifex aeolicus LeuT(Aa) was used as a template for molecular modeling of DAT, SERT and NET, and two putative drug binding sites (pocket 1 and 2) in each transporter were identified. Cocaine was docked into binding pocket 1 of DAT, corresponding to the leucine binding site in LeuT(Aa), which involved transmembrane helices (TMHs) 1, 3, 6 and 8. Clomipramine was docked into binding pocket 2 of DAT, involving TMHs 1, 3, 6, 10 and 11, and extracellular loops 4 and 6, corresponding to the clomipramine binding site in a crystal structure of a LeuT(Aa)-clomipramine complex. The structures of the proposed cocaine- and tricyclic antidepressant-binding sites may be of particular interest for the design of novel DAT interacting ligands.

journal_name

J Mol Model

authors

Ravna AW,Sylte I,Dahl SG

doi

10.1007/s00894-009-0478-1

subject

Has Abstract

pub_date

2009-10-01 00:00:00

pages

1155-64

issue

10

eissn

1610-2940

issn

0948-5023

journal_volume

15

pub_type

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