› 5g5w

X-ray diffraction
2.2Å resolution

Structure guided design and discovery of Indazole ethers as highly potent, non-steroidal Glucocorticoid receptor modulators

Released:
DOI: 10.2210/pdb5g5w/pdb
PDB entry 5g5w coloured by chain, front view.
PDB entry 5g5w coloured by chain, side view.
PDB entry 5g5w coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of indazole ethers as novel, potent, non-steroidal glucocorticoid receptor modulators.
Hemmerling M, Edman K, Lepistö M, Eriksson A, Ivanova S, Dahmén J, Rehwinkel H, Berger M, Hendrickx R, Dearman M, Jensen TJ, Wissler L, Hansson T
Bioorg Med Chem Lett 26 5741-5748 (2016)
PMID: 27810243

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137445 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Glucocorticoid receptor Chain: A
Molecule details ›
Chain: A
Length: 280 amino acids
Theoretical weight: 32.19 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: P04150 (Residues: 500-777; Coverage: 36%)
Gene names: GRL, NR3C1
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 2 Chain: B
Molecule details ›
Chain: B
Length: 14 amino acids
Theoretical weight: 1.71 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15596 (Residues: 740-753; Coverage: 1%)
Gene names: BHLHE75, NCOA2, SRC2, TIF2

Ligands and Environments

2 bound ligands:
Ligand EDO 1 x EDO
Ligand R8C 1 x R8C
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P3221
Unit cell:
a: 83.88Å b: 83.88Å c: 105.7Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.181 0.179 0.21
Expression systems:
  • Trichoplusia ni
  • Not provided

Quick links

Citations

1 review citation

Recent Advances in Indazole-Containing Derivatives: Synthesis and Biological Perspectives.
Zhang et al. (2018)
3 other articles

2 mentions without citation

The Biologist's Guide to the Glucocorticoid Receptor's Structure.
Deploey et al. (2023)
1 more