› 4zjr

X-ray diffraction
2.7Å resolution

RORgamma in complex with inverse agonist 48

Released:
DOI: 10.2210/pdb4zjr/pdb
PDB entry 4zjr coloured by chain, front view.
PDB entry 4zjr coloured by chain, side view.
PDB entry 4zjr coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of biaryl carboxylamides as potent RORγ inverse agonists.
Chao J, Enyedy I, Van Vloten K, Marcotte D, Guertin K, Hutchings R, Powell N, Jones H, Bohnert T, Peng CC, Silvian L, Hong VS, Little K, Banerjee D, Peng L, Taveras A, Viney JL, Fontenot J
Bioorg Med Chem Lett 25 2991-7 (2015)
PMID: 26048806

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, C, D
Molecule details ›
Chains: A, B, C, D
Length: 225 amino acids
Theoretical weight: 26.16 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P51449 (Residues: 265-487; Coverage: 43%)
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 4P3 4 x 4P3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: P31
Unit cell:
a: 98.409Å b: 98.409Å c: 129.752Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.176 0.173 0.223
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Recent progress on nuclear receptor RORγ modulators.
Cyr et al. (2016)
2 more

1 mention without citation

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