› 6akx

X-ray diffraction
2.8Å resolution

The Crystal structure of Human Chemokine Receptor CCR5 in complex with compound 21

Released:
DOI: 10.2210/pdb6akx/pdb
PDB entry 6akx coloured by chain, front view.
PDB entry 6akx coloured by chain, side view.
PDB entry 6akx coloured by chain, top view.
Source organisms:
Primary publication:
Structure-Based Design of 1-Heteroaryl-1,3-propanediamine Derivatives as a Novel Series of CC-Chemokine Receptor 5 Antagonists.
Peng P, Chen H, Zhu Y, Wang Z, Li J, Luo RH, Wang J, Chen L, Yang LM, Jiang H, Xie X, Wu B, Zheng YT, Liu H
J Med Chem 61 9621-9636 (2018)
PMID: 30234300

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-132356 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
C-C chemokine receptor type 5; Rubredoxin Chains: A, B
Molecule details ›
Chains: A, B
Length: 381 amino acids
Theoretical weight: 43.88 KDa
Source organisms: Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P51681 (Residues: 2-223, 227-319; Coverage: 90%)
  • Canonical: P00268 (Residues: 1-54; Coverage: 100%)
Gene names: CCR5, CMKBR5
Sequence domains:

Ligands and Environments

3 bound ligands:
Ligand ZN 2 x ZN
Ligand NO3 2 x NO3
Ligand A4R 2 x A4R
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SPRING-8 BEAMLINE BL41XU
Spacegroup: P212121
Unit cell:
a: 72.64Å b: 102.74Å c: 136.87Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.213 0.269
Expression system: Spodoptera frugiperda

Quick links

Citations

8 citation in other articles

Structural basis of the activation of the CC chemokine receptor 5 by a chemokine agonist.
Isaikina et al. (2021)
7 more

9 mentions without citation

G protein-coupled receptors: structure- and function-based drug discovery.
Yang et al. (2021)
8 more