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Related Concept Videos

G Protein-coupled Receptors01:15

G Protein-coupled Receptors

G Protein-Coupled Receptors or GPCRs are membrane-bound receptors that transiently associate with heterotrimeric G proteins and induce an appropriate response to sensory stimuli such as light, odors, hormones, cytokines, or neurotransmitters.
GPCRs are also called heptahelical, 7TM, or serpentine receptors, and consist of seven (H1-H7) transmembrane alpha-helices that span the bilayer to form a cylindrical core. The transmembrane helices are connected by three extracellular loops and three...

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Published on: May 29, 2021

From heptahelical bundle to hits from the Haystack: structure-based virtual screening for GPCR ligands.

Albert J Kooistra1, Luc Roumen, Rob Leurs

  • 1Division of Medicinal Chemistry, Faculty of Sciences, Leiden/Amsterdam Center for Drug Research (LACDR), VU University Amsterdam, De Boelelaan, Amsterdam, The Netherlands.

Methods in Enzymology
|February 5, 2013
PubMed
Summary

This review details building and validating G-protein-coupled receptor (GPCR) structural models for virtual screening and drug design. Despite model inaccuracies, GPCR models effectively aid in discovering novel drug ligands.

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Area of Science:

  • Structural biology
  • Computational chemistry
  • Drug discovery

Background:

  • G-protein-coupled receptors (GPCRs) are crucial drug targets.
  • Accurate structural models are essential for structure-based drug design.
  • GPCR structural data is rapidly expanding.

Purpose of the Study:

  • To review the construction, refinement, and validation of GPCR structural models.
  • To analyze GPCR crystal structures and their impact on homology modeling.
  • To discuss challenges and successes in structure-based GPCR ligand discovery.

Main Methods:

  • Comparative analysis of GPCR crystal structures.
  • Homology modeling workflows for GPCRs.
  • Structure-based virtual screening (SBVS) techniques.

Main Results:

  • GPCR models, even with inaccuracies, are effective for novel ligand identification.
  • Recent GPCR crystal structures enhance structure-based design opportunities.
  • Successful structure-based ligand discovery studies were reviewed.

Conclusions:

  • GPCR structural models are valuable tools for drug discovery.
  • Advancements in structural biology improve GPCR modeling and screening.
  • Structure-based approaches are vital for targeting GPCRs.