› 2ylp

X-ray diffraction
2.3Å resolution

TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING

Released:
DOI: 10.2210/pdb2ylp/pdb
PDB entry 2ylp coloured by chain, front view.
PDB entry 2ylp coloured by chain, side view.
PDB entry 2ylp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening.
Lack NA, Axerio-Cilies P, Tavassoli P, Han FQ, Chan KH, Feau C, LeBlanc E, Guns ET, Guy RK, Rennie PS, Cherkasov A
J Med Chem 54 8563-73 (2011)
PMID: 22047606

Function and Biology Details

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

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-145222 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Androgen receptor Chain: A
Molecule details ›
Chain: A
Length: 256 amino acids
Theoretical weight: 29.87 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P10275 (Residues: 665-920; Coverage: 28%)
Gene names: AR, DHTR, NR3C4
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

3 bound ligands:
Ligand SO4 1 x SO4
Ligand TES 1 x TES
Ligand 056 2 x 056
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 56.71Å b: 66.48Å c: 73.49Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.249
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

21 review citations

Androgen receptor antagonists for prostate cancer therapy.
Helsen et al. (2014)
20 more

10 mentions without citation

Androgen receptor: structure, role in prostate cancer and drug discovery.
Tan et al. (2015)
9 more