› 5t8j

X-ray diffraction
2.7Å resolution

Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives

Released:
DOI: 10.2210/pdb5t8j/pdb
PDB 5t8j coloured by chain and viewed from the front.
PDB 5t8j coloured by chain and viewed from the side.
PDB 5t8j coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs). Part II: Optimization of 4-(pyrrolidin-1-yl)benzonitrile derivatives.
Asano M, Hitaka T, Imada T, Yamada M, Morimoto M, Shinohara H, Hara T, Yamaoka M, Santou T, Nakayama M, Imai Y, Habuka N, Yano J, Wilson K, Fujita H, Hasuoka A
Bioorg Med Chem Lett 27 1897-1901 (2017)
PMID: 28363748

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)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Androgen receptor Chain: A
Molecule details ›
Chain: A
Length: 258 amino acids
Theoretical weight: 30.15 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P10275 (Residues: 672-920; Coverage: 27%)
Gene names: AR, DHTR, NR3C4
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

2 bound ligands:
Ligand GOL 1 x GOL
Ligand 77T 1 x 77T
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P212121
Unit cell:
a: 52.449Å b: 65.675Å c: 70.713Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.202 0.197 0.305
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs) Part III: Discovery of 4-(5-oxopyrrolidine-1-yl)benzonitrile derivative 2f as a clinical candidate.
Aikawa et al. (2017)