› 1m13

X-ray diffraction
2.15Å resolution

Crystal Structure of the Human Pregane X Receptor Ligand Binding Domain in Complex with Hyperforin, a Constituent of St. John's Wort

Released:
DOI: 10.2210/pdb1m13/pdb
PDB entry 1m13 coloured by chain, front view.
PDB entry 1m13 coloured by chain, side view.
PDB entry 1m13 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin.
Watkins RE, Maglich JM, Moore LB, Wisely GB, Noble SM, Davis-Searles PR, Lambert MH, Kliewer SA, Redinbo MR
Biochemistry 42 1430-8 (2003)
PMID: 12578355

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130967 (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

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

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P43212
Unit cell:
a: 91.372Å b: 91.372Å c: 85.645Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.212 0.246
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

67 review citations

Induction of drug metabolism: the role of nuclear receptors.
Handschin et al. (2003)
66 more

26 mentions without citation

Small-molecule modulators of PXR and CAR.
Chai et al. (2016)
25 more