› 4nie

X-ray diffraction
2.01Å resolution

Crystal structure of the orphan nuclear receptor ROR(gamma)t ligand-binding domain in complex with small molecule ligand

Released:
DOI: 10.2210/pdb4nie/pdb
PDB entry 4nie coloured by chain, front view.
PDB entry 4nie coloured by chain, side view.
PDB entry 4nie coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Tertiary Amine and Indole Derivatives as Potent RORγt Inverse Agonists.
Yang T, Liu Q, Cheng Y, Cai W, Ma Y, Yang L, Wu Q, Orband-Miller LA, Zhou L, Xiang Z, Huxdorf M, Zhang W, Zhang J, Xiang JN, Leung S, Qiu Y, Zhong Z, Elliott JD, Lin X, Wang Y
ACS Med Chem Lett 5 65-8 (2014)
PMID: 24900774

Function and Biology Details

Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156333 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nuclear receptor ROR-gamma Chains: A, B
Molecule details ›
Chains: A, B
Length: 262 amino acids
Theoretical weight: 30.63 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 263-509; Coverage: 48%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor coactivator 2 Chains: C, D
Molecule details ›
Chains: C, D
Length: 12 amino acids
Theoretical weight: 1.49 KDa
Source organism: Homo sapiens
Expression system: Not provided
UniProt:
  • Canonical: Q15596 (Residues: 686-697; Coverage: 1%)
Gene names: BHLHE75, NCOA2, SRC2, TIF2

Ligands and Environments

2 bound ligands:
Ligand NBH 2 x NBH
Ligand DMX 2 x DMX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E DW
Spacegroup: P212121
Unit cell:
a: 67.085Å b: 86.349Å c: 91.98Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.208 0.247
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

4 review citations

RORγ antagonists and inverse agonists: a patent review.
Bronner et al. (2017)
3 more

10 mentions without citation

ROR nuclear receptors: structures, related diseases, and drug discovery.
Zhang et al. (2015)
9 more