› 5vo4

X-ray diffraction
2.35Å resolution

Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

Released:
DOI: 10.2210/pdb5vo4/pdb
PDB entry 5vo4 coloured by chain, front view.
PDB entry 5vo4 coloured by chain, side view.
PDB entry 5vo4 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators.
Unwalla R, Mousseau JJ, Fadeyi OO, Choi C, Parris K, Hu B, Kenney T, Chippari S, McNally C, Vishwanathan K, Kilbourne E, Thompson C, Nagpal S, Wrobel J, Yudt M, Morris CA, Powell D, Gilbert AM, Chekler ELP
J Med Chem 60 6451-6457 (2017)
PMID: 28696695

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: 250 amino acids
Theoretical weight: 29.17 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli-Pichia pastoris shuttle vector pPpARG4
UniProt:
  • Canonical: P10275 (Residues: 671-920; Coverage: 27%)
Gene names: AR, DHTR, NR3C4
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand 9FG 1 x 9FG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-D
Spacegroup: P212121
Unit cell:
a: 55.123Å b: 66.136Å c: 70.183Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.229 0.226 0.282
Expression system: Escherichia coli-Pichia pastoris shuttle vector pPpARG4

Quick links

Citations

2 review citations

Selective Androgen Receptor Modulators: Current Knowledge and Clinical Applications.
Solomon et al. (2019)
1 more

4 mentions without citation

Copaifera of the Neotropics: A Review of the Phytochemistry and Pharmacology.
da Trindade et al. (2018)
3 more