› 4xt9

X-ray diffraction
2.25Å resolution

RORgamma (263-509) complexed with GSK2435341A and SRC2

Released:
DOI: 10.2210/pdb4xt9/pdb
PDB entry 4xt9 coloured by chain, front view.
PDB entry 4xt9 coloured by chain, side view.
PDB entry 4xt9 coloured by chain, top view.
Source organisms:
Primary publication:
Discovery of N-(4-aryl-5-aryloxy-thiazol-2-yl)-amides as potent RORγt inverse agonists.
Wang Y, Yang T, Liu Q, Ma Y, Yang L, Zhou L, Xiang Z, Cheng Z, Lu S, Orband-Miller LA, Zhang W, Wu Q, Zhang K, Li Y, Xiang JN, Elliott JD, Leung S, Ren F, Lin X
Bioorg Med Chem 23 5293-302 (2015)
PMID: 26277758

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-156328 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nuclear receptor ROR-gamma Chain: A
Molecule details ›
Chain: A
Length: 243 amino acids
Theoretical weight: 28.31 KDa
Source organism: Homo sapiens
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
LYS-ILE-LEU-HIS-ARG-LEU-LEU-GLN Chain: B
Molecule details ›
Chain: B
Length: 8 amino acids
Theoretical weight: 1.02 KDa
Source organism: synthetic construct
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand 43V 1 x 43V
Ligand SO4 2 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U
Spacegroup: P41212
Unit cell:
a: 62Å b: 62Å c: 154.7Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.216 0.214 0.245
Expression system: Not provided

Quick links

Citations

3 review citations

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

3 mentions without citation

Target identification among known drugs by deep learning from heterogeneous networks.
Zeng et al. (2020)
2 more