Binding mode prediction of 5-hydroxytryptamine 2C receptor ligands by homology modeling and molecular docking analysis

Title
Binding mode prediction of 5-hydroxytryptamine 2C receptor ligands by homology modeling and molecular docking analysis
Authors
아시프샨티무니크말레디조용서배애님
Keywords
5-HT2C receptor; Homology modeling; G-protein-coupled receptor; Molecular docking
Issue Date
2011-06
Publisher
Bulletin of the Korean Chemical Society
Citation
VOL 32, NO 6, 2008-2014
Abstract
Serotonin or 5-hydroxytryptamine subtype 2C (5-HT2C) receptor belongs to class A amine subfamily of Gprotein- coupled receptor (GPCR) super family and its ligands has therapeutic promise as anti-depressant and -obesity agents. So far, bovine rhodopsin from class A opsin subfamily was the mostly used X-ray crystal template to model this receptor. Here, we explained homology model using beta 2 adrenergic receptor (β2AR), the model was energetically minimized and validated by flexible ligand docking with known agonists and antagonists. In the active site Asp134, Ser138 of transmembrane 3 (TM3), Arg195 of extracellular loop 2 (ECL2) and Tyr358 of TM7 were found as important residues to interact with agonists. In addition to these, V208 of ECL2 and N351 of TM7 was found to interact with antagonists. Several conserved residues including Trp324, Phe327 and Phe328 were also found to contribute hydrophobic interaction. The predicted ligand binding mode is in good agreement with published mutagenesis and homology model data. This new template derived homology model can be useful for further virtual screening based lead identification.
URI
http://pubs.kist.re.kr/handle/201004/41035
ISSN
0253-2964
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KIST Publication > Article
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