Ahmed, Asif Nagarajan, Shanthi Doddareddy, Munikumar Reddy Cho, Yong Seo Pae, Ae Nim 2024-01-20T17:00:35Z 2024-01-20T17:00:35Z 2021-09-04 2011-06-20 0253-2964 https://pubs.kist.re.kr/handle/201004/130254 Serotonin or 5-hydroxytryptamine subtype 2C (5-HT(2C)) receptor belongs to class A amine subfamily of G-protein-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 (beta 2AR), 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. English KOREAN CHEMICAL SOC PROTEIN-COUPLED RECEPTOR SITE-DIRECTED MUTAGENESIS 5-HT2C RECEPTOR CRYSTAL-STRUCTURE H-3 MESULERGINE AMINO-ACIDS DATA-BANK IDENTIFICATION SEROTONIN AGONISTS Binding Mode Prediction of 5-Hydroxytryptamine 2C Receptor Ligands by Homology Modeling and Molecular Docking Analysis Article 10.5012/bkcs.2011.32.6.2008 1 BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.32, no.6, pp.2008 - 2014 BULLETIN OF THE KOREAN CHEMICAL SOCIETY 32 6 2008 2014 scie scopus kci ART001558894 000292117700031 2-s2.0-79959466961 Chemistry, Multidisciplinary Chemistry Article PROTEIN-COUPLED RECEPTOR SITE-DIRECTED MUTAGENESIS 5-HT2C RECEPTOR CRYSTAL-STRUCTURE H-3 MESULERGINE AMINO-ACIDS DATA-BANK IDENTIFICATION SEROTONIN AGONISTS 5-HT(2C) receptor Homology modeling G-protein-coupled receptor Molecular docking