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TitleDiscovery of PF-07054894, a Potent Squaramide-Based CCR6 Antagonist Displaying High CXCR2 Selectivity.
Journal, issue, pagesJ Med Chem, Vol. 68, Issue 19, Page 20689-20716, Year 2025
Publish dateOct 9, 2025
AuthorsMark E Schnute / Huixian Wu / John I Trujillo / Wei Li / David Jonathan Wasilko / Jennifer Alley / Eric P Arnold / Scott W Bagley / Gabriel Berstein / David C Blakemore / Mark W Bundesmann / Gary M Chinigo / Chulho Choi / Robert Cooke / Kimberly Crouse / Alpay Dermenci / Theresa Dickinson / Andrew Flick / Richard K Frisbie / Carmen Garcia-Irizarry / Brian S Gerstenberger / David Hepworth / Neelu Kaila / Daniel W Kung / Daniel Lamb / Sophie Y Lavergne / David C Limburg / Shenping Liu / Vincent M Lombardo / Prolay K Mondal / James J Mousseau / Arjun Narayanan / Nootaree Niljianskul / Philippe Nuhant / Senliang Pan / Michael J Primiano / Mathieu Rappas / Daniel C Schmitt / Stefanus J Steyn / Ray Unwalla / Dipy Vasa / Michael L Vazquez / Fabien Vincent / Xiaojing Yang / Atli Thorarensen /
PubMed AbstractThe G protein-coupled receptor (GPCR) CCR6 mediates the migration of pathogenic immune cells to the site of inflammation in response to the chemokine CCL20. CCR6 is an attractive target for the ...The G protein-coupled receptor (GPCR) CCR6 mediates the migration of pathogenic immune cells to the site of inflammation in response to the chemokine CCL20. CCR6 is an attractive target for the treatment of chronic autoimmune disease as antagonism of the receptor is expected to block CCL20-mediated immune cell recruitment. High-throughput-screening identified a squaramide-based, allosteric antagonist of CCR6 that potently inhibited CCL20-mediated T cell chemotaxis, but it also inhibited CXCL1-mediated neutrophil chemotaxis through CXCR2 antagonism. Lead optimization achieved differentiation from CXCR2 through identification of a methyl substituent-dependent selectivity switch or "magic methyl for selectivity". The mechanism for this effect is rooted in different antagonist-induced ligand-receptor behaviors, insurmountable for CCR6 and surmountable for CXCR2. Herein, we report the discovery and preclinical evaluation of the CCR6 antagonist PF-07054894 () which has advanced to clinical trials as a first in class approach targeting the receptor.
External linksJ Med Chem / PubMed:40977184
MethodsEM (single particle)
Resolution3.35 Å
Structure data

71559

9pee

EMDB-71559, PDB-9pee:
Cryo-EM structure of CCR6 bound by PF-07054894 and OXM2
Method: EM (single particle) / Resolution: 3.35 Å

Chemicals

PDB-1a1w:
FADD DEATH EFFECTOR DOMAIN, F25Y MUTANT, NMR MINIMIZED AVERAGE STRUCTURE

PDB-1ch1:
Recombinant sperm whale myoglobin L89G mutatnt (MET)

Source
  • homo sapiens (human)
  • synthetic construct (others)
KeywordsMEMBRANE PROTEIN / GPCR / Complex / Antagonist

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