› 5m96

X-ray diffraction
1.77Å resolution

Synthesis and biological evaluation of new triazolo and imidazolopyridine RORgt inverse agonists

Released:
DOI: 10.2210/pdb5m96/pdb
PDB entry 5m96 coloured by chain, front view.
PDB entry 5m96 coloured by chain, side view.
PDB entry 5m96 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis and Biological Evaluation of New Triazolo- and Imidazolopyridine RORγt Inverse Agonists.
Hintermann S, Guntermann C, Mattes H, Carcache DA, Wagner J, Vulpetti A, Billich A, Dawson J, Kaupmann K, Kallen J, Stringer R, Orain D
ChemMedChem 11 2640-2648 (2016)
PMID: 27902884

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 230 amino acids
Theoretical weight: 26.8 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21
UniProt:
  • Canonical: P51449 (Residues: 263-491; Coverage: 44%)
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 Q6Y 4 x Q6Y
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P61
Unit cell:
a: 100.017Å b: 100.017Å c: 115.686Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.193 0.192 0.208
Expression system: Escherichia coli BL21

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

4 mentions without citation

Molecular Mechanism of Action of RORγt Agonists and Inverse Agonists: Insights from Molecular Dynamics Simulation.
Sun et al. (2018)
3 more