› 3fli

X-ray diffraction
2Å resolution

Discovery of XL335, a Highly Potent, Selective and Orally-Active Agonist of the Farnesoid X Receptor (FXR)

Released:
DOI: 10.2210/pdb3fli/pdb
PDB entry 3fli coloured by chain, front view.
PDB entry 3fli coloured by chain, side view.
PDB entry 3fli coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of XL335 (WAY-362450), a highly potent, selective, and orally active agonist of the farnesoid X receptor (FXR).
Flatt B, Martin R, Wang TL, Mahaney P, Murphy B, Gu XH, Foster P, Li J, Pircher P, Petrowski M, Schulman I, Westin S, Wrobel J, Yan G, Bischoff E, Daige C, Mohan R
J Med Chem 52 904-7 (2009)
PMID: 19159286

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-188722 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Bile acid receptor Chain: A
Molecule details ›
Chain: A
Length: 231 amino acids
Theoretical weight: 26.95 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q96RI1 (Residues: 258-486; Coverage: 47%)
Gene names: BAR, FXR, HRR1, NR1H4, RIP14
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand 33Y 1 x 33Y
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.1
Spacegroup: P41212
Unit cell:
a: 66.519Å b: 66.519Å c: 125.434Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.193 0.19 0.243
Expression system: Escherichia coli

Quick links

Citations

23 review citations

Transcriptional integration of metabolism by the nuclear sterol-activated receptors LXR and FXR.
Calkin et al. (2012)
22 more

12 mentions without citation

Farnesoid X receptor (FXR): Structures and ligands.
Jiang et al. (2021)
11 more