› 6b31

X-ray diffraction
3.18Å resolution

Structure of RORgt in complex with a novel inverse agonist 2

Released:
DOI: 10.2210/pdb6b31/pdb
PDB entry 6b31 coloured by chain, front view.
PDB entry 6b31 coloured by chain, side view.
PDB entry 6b31 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of novel quinazolinedione derivatives as RORγt inverse agonist.
Fukase Y, Sato A, Tomata Y, Ochida A, Kono M, Yonemori K, Koga K, Okui T, Yamasaki M, Fujitani Y, Nakagawa H, Koyama R, Nakayama M, Skene R, Sang BC, Hoffman I, Shirai J, Yamamoto S
Bioorg Med Chem 26 721-736 (2018)
PMID: 29342416

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: 228 amino acids
Theoretical weight: 26.62 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 265-492; 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 CFJ 2 x CFJ
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P61
Unit cell:
a: 96.428Å b: 96.428Å c: 130.846Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.165 0.161 0.245
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