› 4zom

X-ray diffraction
2.27Å resolution

RORgamma in complex with inverse agonist 4j.

Released:
DOI: 10.2210/pdb4zom/pdb
PDB entry 4zom coloured by chain, front view.
PDB entry 4zom coloured by chain, side view.
PDB entry 4zom coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel pyrazole-containing benzamides as potent RORγ inverse agonists.
Wang T, Banerjee D, Bohnert T, Chao J, Enyedy I, Fontenot J, Guertin K, Jones H, Lin EY, Marcotte D, Talreja T, Van Vloten K
Bioorg Med Chem Lett 25 2985-90 (2015)
PMID: 26048789

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 4Q3 4 x 4Q3
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 31-ID
Spacegroup: P31
Unit cell:
a: 99.422Å b: 99.422Å c: 129.439Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.202 0.2 0.24
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

5 review citations

Synthesis and Pharmacological Activities of Pyrazole Derivatives: A Review.
Karrouchi et al. (2018)
4 more

1 mention without citation

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