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TitleA bitopic agonist bound to the dopamine 3 receptor reveals a selectivity site.
Journal, issue, pagesNat Commun, Vol. 15, Issue 1, Page 7759, Year 2024
Publish dateSep 5, 2024
AuthorsSandra Arroyo-Urea / Antonina L Nazarova / Ángela Carrión-Antolí / Alessandro Bonifazi / Francisco O Battiti / Jordy Homing Lam / Amy Hauck Newman / Vsevolod Katritch / Javier García-Nafría /
PubMed AbstractAlthough aminergic GPCRs are the target for ~25% of approved drugs, developing subtype selective drugs is a major challenge due to the high sequence conservation at their orthosteric binding site. ...Although aminergic GPCRs are the target for ~25% of approved drugs, developing subtype selective drugs is a major challenge due to the high sequence conservation at their orthosteric binding site. Bitopic ligands are covalently joined orthosteric and allosteric pharmacophores with the potential to boost receptor selectivity and improve current medications by reducing off-target side effects. However, the lack of structural information on their binding mode impedes rational design. Here we determine the cryo-EM structure of the hDR:Gαβγ complex bound to the DR selective bitopic agonist FOB02-04A. Structural, functional and computational analyses provide insights into its binding mode and point to a new TM2-ECL1-TM1 region, which requires the N-terminal ordering of TM1, as a major determinant of subtype selectivity in aminergic GPCRs. This region is underexploited in drug development, expands the established secondary binding pocket in aminergic GPCRs and could potentially be used to design novel and subtype selective drugs.
External linksNat Commun / PubMed:39237617 / PubMed Central
MethodsEM (single particle)
Resolution3.05 - 3.09 Å
Structure data

50168

9f33

EMDB-50168, PDB-9f33:
Cryo-EM structure of Dopamine 3 Receptor:Go complex bound to bitopic FOB02-04A - Conformation A
Method: EM (single particle) / Resolution: 3.05 Å

50169

9f34

EMDB-50169, PDB-9f34:
Cryo-EM structure of Dopamine 3 receptor:Go complex bound to bitopic FOB02-04A - Conformation B
Method: EM (single particle) / Resolution: 3.09 Å

Chemicals

PDB-1h9n:
H119N CARBONIC ANHYDRASE II

Source
  • homo sapiens (human)
  • rattus norvegicus (Norway rat)
  • mus musculus (house mouse)
  • aequorea victoria (jellyfish)
KeywordsMEMBRANE PROTEIN / GPCR / dopamine / bitopic / receptor / complex

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