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TitleIn silico docking yields small molecule negative allosteric modulators targeting the core of Frizzled 7.
Journal, issue, pagesNat Commun, Vol. 16, Issue 1, Page 11138, Year 2025
Publish dateDec 14, 2025
AuthorsMagdalena M Scharf / Julia Kinsolving / Lukas Grätz / Jan Hendrik Voss / David Carrasco-Busturia / Björn Forsberg / Peter Kolb / Gunnar Schulte /
PubMed AbstractTargeting the Frizzled family (FZD) of WNT receptors pharmacologically has, despite substantial therapeutic potential, proven difficult. Given an almost complete lack of validated, effective small ...Targeting the Frizzled family (FZD) of WNT receptors pharmacologically has, despite substantial therapeutic potential, proven difficult. Given an almost complete lack of validated, effective small molecules targeting FZDs, no putative ligand binding site has so far been identified. In order to target FZD, a potential target for the treatment of intestinal tumors, we combine an approach of adapted docking setups and large molecular library docking screens, identifying compound C407. Applying pharmacological assays, genetically-encoded biosensors, site-directed mutagenesis, cryo-electron microscopy and molecular dynamics simulations, the compound binding site in the core of the seven transmembrane bundle is validated and C407 is confirmed as a negative allosteric modulator of WNT-induced and FZD-mediated WNT/β-catenin signaling. In summary, we provide here the proof-of-principle that targeting FZDs with small molecule compounds is possible and effective. Future hit optimization and functional validation in disease-relevant in vitro and in vivo models will pave the way towards clinical exploration.
External linksNat Commun / PubMed:41392205 / PubMed Central
MethodsEM (single particle)
Resolution2.5 Å
Structure data

53969

9rhg

EMDB-53969, PDB-9rhg:
FZD7 in complex with negative allosteric modulator C407
Method: EM (single particle) / Resolution: 2.5 Å

Chemicals

ChemComp-Y01:
CHOLESTEROL HEMISUCCINATE

PDB-1jgq:
The Path of Messenger RNA Through the Ribosome. THIS FILE, 1JGQ, CONTAINS THE 30S RIBOSOME SUBUNIT, THREE TRNA, AND MRNA MOLECULES. 50S RIBOSOME SUBUNIT IS IN THE FILE 1GIY

Source
  • Spodoptera frugiperda (fall armyworm)
  • homo sapiens (human)
KeywordsMEMBRANE PROTEIN / G protein-coupled receptor / Frizzled / negative allosteric modulator / small molecule

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