› 4x1f

X-ray diffraction
2Å resolution

Crystal structure of the hPXR-LBD in complex with the synthetic estrogen 17alpha-ethinylestradiol

Released:
DOI: 10.2210/pdb4x1f/pdb
PDB 4x1f coloured by chain and viewed from the front.
PDB 4x1f coloured by chain and viewed from the side.
PDB 4x1f coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds.
Delfosse V, Dendele B, Huet T, Grimaldi M, Boulahtouf A, Gerbal-Chaloin S, Beucher B, Roecklin D, Muller C, Rahmani R, Cavaillès V, Daujat-Chavanieu M, Vivat V, Pascussi JM, Balaguer P, Bourguet W
Nat Commun 6 8089 (2015)
PMID: 26333997

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nuclear receptor subfamily 1 group I member 2 Chain: A
Molecule details ›
Chain: A
Length: 316 amino acids
Theoretical weight: 36.28 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O75469 (Residues: 130-434; Coverage: 70%)
Gene names: NR1I2, PXR
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

2 bound ligands:
Ligand 3WF 1 x 3WF
Ligand MPD 2 x MPD
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-2
Spacegroup: P43212
Unit cell:
a: 91.34Å b: 91.34Å c: 85.35Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.184 0.182 0.21
Expression system: Escherichia coli BL21(DE3)

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Citations

15 review citations

Adipose Tissue and Endocrine-Disrupting Chemicals: Does Sex Matter?
Le Magueresse-Battistoni B. (2020)
14 more