› 4ypq

X-ray diffraction
2.32Å resolution

Crystal structure of the ROR(gamma)t ligand binding domain in complex with 4-(1-(2-chloro-6-(trifluoromethyl)benzoyl)-1H-indazol-3-yl)benzoic acid

Released:
DOI: 10.2210/pdb4ypq/pdb
PDB entry 4ypq coloured by chain, front view.
PDB entry 4ypq coloured by chain, side view.
PDB entry 4ypq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of an allosteric binding site for RORγt inhibition.
Scheepstra M, Leysen S, van Almen GC, Miller JR, Piesvaux J, Kutilek V, van Eenennaam H, Zhang H, Barr K, Nagpal S, Soisson SM, Kornienko M, Wiley K, Elsen N, Sharma S, Correll CC, Trotter BW, van der Stelt M, Oubrie A, Ottmann C, Parthasarathy G, Brunsveld L
Nat Commun 6 8833 (2015)
PMID: 26640126

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: 243 amino acids
Theoretical weight: 28.31 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 265-507; 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

2 bound ligands:
Ligand 4F1 1 x 4F1
Ligand MG 1 x MG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: R32
Unit cell:
a: 173.809Å b: 173.809Å c: 67.221Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.178 0.175 0.229
Expression system: Escherichia coli

Quick links

Citations

8 review citations

Small molecules to the rescue: Inhibition of cytokine signaling in immune-mediated diseases.
Gadina et al. (2017)
7 more

6 mentions without citation

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