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Structure paper

TitleDiscovery of a functionally selective serotonin receptor (5-HTR) agonist for the treatment of pain.
Journal, issue, pagesSci Adv, Vol. 11, Issue 25, Page eadv9267, Year 2025
Publish dateJun 20, 2025
AuthorsAnnika Ullrich / Johannes Schneider / João M Braz / Eduard Neu / Nico Staffen / Markus Stanek / Jana Bláhová / Tamsanqa Hove / Tamara Albert / Anni Allikalt / Stefan Löber / Karnika Bhardwaj / Sian Rodriguez-Rosado / Elissa Fink / Tim Rasmussen / Harald Hübner / Asuka Inoue / Brian K Shoichet / Allan I Basbaum / Bettina Böttcher / Dorothee Weikert / Peter Gmeiner /
PubMed AbstractThe heterotrimeric G protein-coupled serotonin receptor 5-HT receptor (5-HTR) mediates antinociception and may serve as a valuable target for the treatment of pain. Starting from a chemical library, ...The heterotrimeric G protein-coupled serotonin receptor 5-HT receptor (5-HTR) mediates antinociception and may serve as a valuable target for the treatment of pain. Starting from a chemical library, we evolved ST171, a bitopic 5-HTR agonist that revealed highly potent and functionally selective G signaling without G activation and marginal β-arrestin recruitment. ST171 is effective in acute and chronic pain models. Cryo-electron microscopy structures of ST171 bound to 5-HTR in complex with the G protein compared to the canonical agonist befiradol bound to complexes of 5-HTR with G or G revealed that the ligands occupy different exo-sites. The individual binding poses are associated with ligand-specific receptor conformations that were further studied by molecular dynamics simulations, allowing us to better understand ligand bias, a phenomenon that may be crucial to the discovery of more effective and safe G protein-coupled receptor drugs.
External linksSci Adv / PubMed:40531992 / PubMed Central
MethodsEM (single particle)
Resolution2.4 - 3.2 Å
Structure data

17712

8pjk

EMDB-17712, PDB-8pjk:
ST171-bound serotonin 5-HT1A receptor - Gi Protein Complex
Method: EM (single particle) / Resolution: 2.4 Å

17747

8pkm

EMDB-17747, PDB-8pkm:
Befiradol-bound serotonin 5-HT1A receptor - Gi Protein Complex
Method: EM (single particle) / Resolution: 2.9 Å

51434

9gl2

EMDB-51434, PDB-9gl2:
Befiradol-bound serotonin 5-HT1A receptor - Gs Protein Complex
Method: EM (single particle) / Resolution: 3.2 Å

Chemicals

ChemComp-CLR:
CHOLESTEROL


ChemComp, No image

ChemComp-ZL9:
Unknown entry

ChemComp-T7M:
(2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

ChemComp-HOH:
WATER


ChemComp, No image

ChemComp-ZKV:
Unknown entry

Source
  • homo sapiens (human)
KeywordsMEMBRANE PROTEIN / Complex / Serotonin / Befiradol

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