› 4wlb

X-ray diffraction
1.7Å resolution

Crystal structure of RORc in complex with a partial inverse agonist compound

Released:
DOI: 10.2210/pdb4wlb/pdb
PDB entry 4wlb coloured by chain, front view.
PDB entry 4wlb coloured by chain, side view.
PDB entry 4wlb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A reversed sulfonamide series of selective RORc inverse agonists.
van Niel MB, Fauber BP, Cartwright M, Gaines S, Killen JC, René O, Ward SI, de Leon Boenig G, Deng Y, Eidenschenk C, Everett C, Gancia E, Ganguli A, Gobbi A, Hawkins J, Johnson AR, Kiefer JR, La H, Lockey P, Norman M, Ouyang W, Qin A, Wakes N, Waszkowycz B, Wong H
Bioorg Med Chem Lett 24 5769-5776 (2014)
PMID: 25453817

Function and Biology Details

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

Structure analysis Details

Assemblies composition:
hetero tetramer
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156326 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nuclear receptor ROR-gamma Chains: A, B
Molecule details ›
Chains: A, B
Length: 265 amino acids
Theoretical weight: 30.85 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 262-507; Coverage: 48%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
SRC-1 peptide Chains: D, E
Molecule details ›
Chains: D, E
Length: 8 amino acids
Theoretical weight: 931 Da
Source organism: Homo sapiens
Expression system: Not provided

Ligands and Environments

2 bound ligands:
Ligand 3QQ 2 x 3QQ
Ligand TLA 2 x TLA
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 66.787Å b: 86.258Å c: 91.854Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.182 0.178 0.226
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

(Inverse) Agonists of Retinoic Acid-Related Orphan Receptor γ: Regulation of Immune Responses, Inflammation, and Autoimmune Disease.
Jetten et al. (2020)
1 more

4 mentions without citation

Molden 2.0: quantum chemistry meets proteins.
Schaftenaar et al. (2017)
3 more