› 8f5y

X-ray diffraction
2.15Å resolution

Crystal structure of pregnane X receptor ligand binding domain complexed with JQ1

Released:
DOI: 10.2210/pdb8f5y/pdb
PDB entry 8f5y coloured by chain, front view.
PDB entry 8f5y coloured by chain, side view.
PDB entry 8f5y coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A bromodomain-independent mechanism of gene regulation by the BET inhibitor JQ1: direct activation of nuclear receptor PXR.
Huber AD, Poudel S, Wu J, Miller DJ, Lin W, Yang L, Bwayi MN, Rimmer MA, Gee RRF, Seetharaman J, Chai SC, Chen T
OpenAccess logo Nucleic Acids Res (2023)
PMID: 38084912

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

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: 316 amino acids
Theoretical weight: 36.21 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: O75469 (Residues: 130-434; Coverage: 70%)
Gene names: NR1I2, PXR
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Nuclear receptor coactivator 1 Chains: C, D
Molecule details ›
Chains: C, D
Length: 25 amino acids
Theoretical weight: 2.81 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15788 (Residues: 676-700; Coverage: 2%)
Gene names: BHLHE74, NCOA1, SRC1
Sequence domains: Steroid receptor coactivator

Ligands and Environments

1 bound ligand:
Ligand JQ1 2 x JQ1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: NSLS-II BEAMLINE 17-ID-1
Spacegroup: P212121
Unit cell:
a: 75.547Å b: 82.562Å c: 103.669Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.207 0.207 0.216
Expression systems:
  • Escherichia coli
  • Not provided

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