› 3oe8

X-ray diffraction
3.1Å resolution

Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup

Released:
DOI: 10.2210/pdb3oe8/pdb
PDB entry 3oe8 coloured by chain, front view.
PDB entry 3oe8 coloured by chain, side view.
PDB entry 3oe8 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

Assemblies composition:
homo dimer
homo trimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132996 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
C-X-C chemokine receptor type 4; Endolysin Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 502 amino acids
Theoretical weight: 56.96 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P61073 (Residues: 2-229, 230-319; Coverage: 90%)
  • Canonical: P00720 (Residues: 2-161; Coverage: 98%)
Gene names: CXCR4, E
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand ITD 3 x ITD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 23-ID-D
Spacegroup: P1
Unit cell:
a: 69.369Å b: 76.602Å c: 91.719Å
α: 96° β: 97.78° γ: 97.38°
R-values:
R R work R free
0.252 0.25 0.295
Expression system: Spodoptera frugiperda

Quick links

Citations

262 review citations

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

35 mentions without citation

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