› 6dup

X-ray diffraction
2.3Å resolution

CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7

Released:
DOI: 10.2210/pdb6dup/pdb
PDB entry 6dup coloured by chain, front view.
PDB entry 6dup coloured by chain, side view.
PDB entry 6dup coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators.
Vaz RJ, Li Y, Chellaraj V, Reiling S, Kuntzweiler T, Yang D, Shen H, Batchelor JD, Zhang Y, Chen X, McLean LR, Kosley R
Bioorg Med Chem Lett 28 3194-3196 (2018)
PMID: 30146095

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130972 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nuclear receptor subfamily 1 group I member 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 344 amino acids
Theoretical weight: 39.18 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O75469 (Residues: 130-426; Coverage: 68%)
Gene names: NR1I2, PXR
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand HCJ 1 x HCJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 21-ID-F
Spacegroup: P212121
Unit cell:
a: 84.034Å b: 88.926Å c: 106.452Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.226 0.226 0.266
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Ramanjulu et al. (2021)

3 mentions without citation

A concise review on hPXR ligand-recognizing residues and structure-based strategies to alleviate hPXR transactivation risk.
Liu et al. (2022)
2 more