4UAI

Crystal structure of CXCL12 in complex with inhibitor

Summary for 4UAI

• Entry DOI: 10.2210/pdb4uai/pdb
• Descriptor: Stromal cell-derived factor 1, 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea, SULFATE ION, ... (4 entities in total)
• Functional Keywords: cxcl12, inhibitor, complex, chemokine, cytokine-cytokine inhibitor complex, cytokine/cytokine inhibitor
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 16429.33

Authors

Smith, E.W.,Chen, Y. (deposition date: 2014-08-09, release date: 2014-11-12, Last modification date: 2024-11-13)

Primary citation

Smith, E.W.,Liu, Y.,Getschman, A.E.,Peterson, F.C.,Ziarek, J.J.,Li, R.,Volkman, B.F.,Chen, Y.
Structural Analysis of a Novel Small Molecule Ligand Bound to the CXCL12 Chemokine.
J.Med.Chem., 57:9693-9699, 2014

PubMed 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.

PubMed: 25356720
DOI: 10.1021/jm501194p

Experimental method

X-RAY DIFFRACTION (1.9 Å)