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J Med Chem. 2014 Nov 26;57(22):9693-9. doi: 10.1021/jm501194p. Epub 2014 Nov 13.

Structural analysis of a novel small molecule ligand bound to the CXCL12 chemokine.

Author information

1
Department of Molecular Medicine, University of South Florida , 12901 Bruce B. Downs Boulevard, Tampa, Florida 33612, United States.

Abstract

CXCL12 binds to CXCR4, promoting both chemotaxis of lymphocytes and metastasis of cancer cells. We previously identified small molecule ligands that bind CXCL12 and block CXCR4-mediated chemotaxis. We now report a 1.9 Å resolution X-ray structure of CXCL12 bound by such a molecule at a site normally bound by sY21 of CXCR4. The complex structure reveals binding hot spots for future inhibitor design and suggests a new approach to targeting CXCL12-CXCR4 signaling in drug discovery.

PMID:
25356720
PMCID:
PMC4255719
DOI:
10.1021/jm501194p
[Indexed for MEDLINE]
Free PMC Article

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