› 5lwp

X-ray diffraction
2.4Å resolution

Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists

Released:
DOI: 10.2210/pdb5lwp/pdb
PDB entry 5lwp coloured by chain, front view.
PDB entry 5lwp coloured by chain, side view.
PDB entry 5lwp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of phenoxyindazoles and phenylthioindazoles as RORγ inverse agonists.
Ouvry G, Bouix-Peter C, Ciesielski F, Chantalat L, Christin O, Comino C, Duvert D, Feret C, Harris CS, Lamy L, Luzy AP, Musicki B, Orfila D, Pascau J, Parnet V, Perrin A, Pierre R, Polge G, Raffin C, Rival Y, Taquet N, Thoreau E, Hennequin LF
Bioorg Med Chem Lett 26 5802-5808 (2016)
PMID: 27815118

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156324 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nuclear receptor ROR-gamma Chain: A
Molecule details ›
Chain: A
Length: 244 amino acids
Theoretical weight: 28.49 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 265-506; Coverage: 47%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor

Ligands and Environments

1 bound ligand:
Ligand 79U 1 x 79U
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: R32
Unit cell:
a: 173.81Å b: 173.81Å c: 68.4Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.203 0.2 0.253
Expression system: Escherichia coli

Quick links

Citations

3 review citations

(Inverse) Agonists of Retinoic Acid-Related Orphan Receptor γ: Regulation of Immune Responses, Inflammation, and Autoimmune Disease.
Jetten et al. (2020)
2 more

2 mentions without citation

RORγ Structural Plasticity and Druggability.
Huang et al. (2020)
1 more