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• W2037863820 endingPage "325" @default.
• W2037863820 startingPage "315" @default.
• W2037863820 abstract "A 5-HT(2A) receptor model was constructed by homology modeling based on the β(2)-adrenergic receptor and the G protein-bound opsin crystal structures. The 5-HT(2A) receptor model was transferred into an active conformation by an agonist ligand and a G(αq) peptide in four subsequent steered molecular dynamics (MD) simulations. The driving force for the transformation was the addition of several known intermolecular and receptor interhelical hydrogen bonds enforcing the necessary helical and rotameric movements. Subsquent MD simulations without constraints confirmed the stability of the activated receptor model as well as revealed new information about stabilizing residues and bonds. The active 5-HT(2A) receptor model was further validated by retrospective ligand screening of more than 9400 compounds, whereof 182 were known ligands. The results show that the model can be used in drug discovery for virtual screening and structure-based ligand design as well as in GPCR activation studies." @default.
• W2037863820 created "2016-06-24" @default.
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• W2037863820 date "2011-01-24" @default.
• W2037863820 modified "2023-10-16" @default.
• W2037863820 title "G Protein- and Agonist-Bound Serotonin 5-HT_2A Receptor Model Activated by Steered Molecular Dynamics Simulations" @default.
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• W2037863820 doi "https://doi.org/10.1021/ci100402f" @default.
• W2037863820 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21261291" @default.
• W2037863820 hasPublicationYear "2011" @default.
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