› 3oe6

X-ray diffraction
3.2Å resolution

Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup

Released:
DOI: 10.2210/pdb3oe6/pdb
PDB entry 3oe6 coloured by chain, front view.
PDB entry 3oe6 coloured by chain, side view.
PDB entry 3oe6 coloured by chain, top view.
Source organisms:
Primary publication:
Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists.
Wu B, Chien EY, Mol CD, Fenalti G, Liu W, Katritch V, Abagyan R, Brooun A, Wells P, Bi FC, Hamel DJ, Kuhn P, Handel TM, Cherezov V, Stevens RC
Science 330 1066-71 (2010)
PMID: 20929726

Function and Biology Details

Reaction catalysed: 
Hydrolysis of (1->4)-beta-linkages between N-acetylmuramic acid and N-acetyl-D-glucosamine residues in a peptidoglycan and between N-acetyl-D-glucosamine residues in chitodextrins
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132998 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
C-X-C chemokine receptor type 4; Endolysin Chain: A
Molecule details ›
Chain: A
Length: 508 amino acids
Theoretical weight: 57.54 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P61073 (Residues: 2-229, 230-325; Coverage: 92%)
  • Canonical: P00720 (Residues: 2-161; Coverage: 98%)
Gene names: CXCR4, E
Sequence domains:
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand ITD 1 x ITD
Ligand OLC 3 x OLC
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: I222
Unit cell:
a: 71.121Å b: 78.711Å c: 240.592Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.236 0.232 0.306
Expression system: Spodoptera frugiperda

Quick links

Citations

264 review citations

Molecular signatures of G-protein-coupled receptors.
Venkatakrishnan et al. (2013)
263 more

41 mentions without citation

Diversity and modularity of G protein-coupled receptor structures.
Katritch et al. (2012)
40 more