A Structural Framework for GPCR Chemogenomics: What’s In a Residue Number?

Márton Vass, Albert J. Kooistra, Stefan Verhoeven, David Gloriam, Iwan J.P. de Esch, Chris de Graaf*

*Corresponding author for this work

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review


The recent surge of crystal structures of G protein-coupled receptors (GPCRs), as well as comprehensive collections of sequence, structural, ligand bioactivity, and mutation data, has enabled the development of integrated chemogenomics workflows for this important target family. This chapter will focus on cross-family and cross-class studies of GPCRs that have pinpointed the need for, and the implementation of, a generic numbering scheme for referring to specific structural elements of GPCRs. Sequence- and structure-based numbering schemes for different receptor classes will be introduced and the remaining caveats will be discussed. The use of these numbering schemes has facilitated many chemogenomics studies such as consensus binding site definition, binding site comparison, ligand repurposing (e.g. for orphan receptors), sequence-based pharmacophore generation for homology modeling or virtual screening, and class-wide chemogenomics studies of GPCRs.

Original languageEnglish
Title of host publicationComputational Methods for GPCR Drug Discovery
EditorsAlexander Heifetz
PublisherHumana Press Inc
Number of pages41
ISBN (Electronic)9781493974658
ISBN (Print)9781493974641
Publication statusPublished - 2018

Publication series

NameMethods in Molecular Biology
ISSN (Print)1064-3745
ISSN (Electronic)1940-6029


  • Chemogenomics
  • Crystal structures
  • Drug discovery
  • G protein-coupled receptors
  • GPCRs
  • Ligand repurposing
  • Mutations
  • Numbering schemes


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