› 5a86

X-ray diffraction
2.25Å resolution

Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist

Released:
DOI: 10.2210/pdb5a86/pdb
PDB entry 5a86 coloured by chain, front view.
PDB entry 5a86 coloured by chain, side view.
PDB entry 5a86 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
Hennessy EJ, Oza V, Adam A, Byth K, Castriotta L, Grewal G, Hamilton GA, Kamhi VM, Lewis P, Li D, Lyne P, Öster L, Rooney MT, Saeh JC, Sha L, Su Q, Wen S, Xue Y, Yang B
J Med Chem 58 7057-75 (2015)
PMID: 26291341

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130976 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nuclear receptor subfamily 1 group I member 2 Chains: A, B
Molecule details ›
Chains: A, B
Length: 314 amino acids
Theoretical weight: 36.14 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O75469 (Residues: 130-432; Coverage: 70%)
Gene names: NR1I2, PXR
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 1 Chains: C, D
Molecule details ›
Chains: C, D
Length: 17 amino acids
Theoretical weight: 2.02 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q15788 (Residues: 682-698; Coverage: 1%)
Gene names: BHLHE74, NCOA1, SRC1

Ligands and Environments

1 bound ligand:
Ligand D7E 2 x D7E
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF
Spacegroup: P212121
Unit cell:
a: 83.67Å b: 89.2Å c: 106.56Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.232 0.231 0.256
Expression system: Escherichia coli

Quick links

Citations

1 review citation

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

4 mentions without citation

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