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Structure paper

TitleStructures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Journal, issue, pagesScience, Vol. 330, Page 1066-1071, Year 2010
Publish dateAug 11, 2010 (structure data deposition date)
AuthorsWu, B. / Chien, E.Y. / Mol, C.D. / Fenalti, G. / Liu, W. / Katritch, V. / Abagyan, R. / Brooun, A. / Wells, P. / Bi, F.C. ...Wu, B. / Chien, E.Y. / Mol, C.D. / Fenalti, G. / Liu, W. / Katritch, V. / Abagyan, R. / Brooun, A. / Wells, P. / Bi, F.C. / Hamel, D.J. / Kuhn, P. / Handel, T.M. / Cherezov, V. / Stevens, R.C.
External linksScience / PubMed:20929726
MethodsX-ray diffraction
Resolution2.5 - 3.2 Å
Structure data

PDB-3odu:
The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-3oe0:
Crystal structure of the CXCR4 chemokine receptor in complex with a cyclic peptide antagonist CVX15
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

PDB-3oe6:
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup
Method: X-RAY DIFFRACTION / Resolution: 3.2 Å

PDB-3oe8:
Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

PDB-3oe9:
Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup
Method: X-RAY DIFFRACTION / Resolution: 3.1 Å

Chemicals

ChemComp-ITD:
(6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)methyl N,N'-dicyclohexylimidothiocarbamate

ChemComp-OLC:
(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

ChemComp-OLA:
OLEIC ACID

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

Source
  • homo sapiens (human)
  • enterobacteria phage t4 (virus)
KeywordsSIGNALING PROTEIN / HYDROLASE / Structural Genomics / PSI-2 / Protein Structure Initiative / Accelerated Technologies Center for Gene to 3D Structure / ATCG3D / 7TM / G protein-coupled receptor / GPCR / Signal transduction / Cancer / HIV-1 co-receptor / chemokine / CXCL12 / SDF1 / isothiourea / Chimera / T4L Fusion / Membrane protein / Transmembrane / SINGNALING PROTEIN / PSI-Biology / GPCR Network / HYDROLASE/ANTIBIOTIC / antimicrobial / antibiotic / polyphemusin / HYDROLASE-ANTIBIOTIC complex / IT1t / chemotaxis

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