› 6vsw

X-ray diffraction
3.2Å resolution

Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORgt

Released:
DOI: 10.2210/pdb6vsw/pdb
PDB entry 6vsw coloured by chain, front view.
PDB entry 6vsw coloured by chain, side view.
PDB entry 6vsw coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Optimization and biological evaluation of thiazole-bis-amide inverse agonists of RORγt.
Gege C, Albers M, Kinzel O, Kleymann G, Schlüter T, Steeneck C, Hoffmann T, Xue X, Cummings MD, Spurlino J, Milligan C, Fourie AM, Edwards JP, Leonard K, Coe K, Scott B, Pippel D, Goldberg SD
Bioorg Med Chem Lett 30 127205 (2020)
PMID: 32336498

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
Molecule details ›
Chains: A, B
Length: 232 amino acids
Theoretical weight: 27.08 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 261-492; Coverage: 45%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor

Ligands and Environments

1 bound ligand:
Ligand RG7 2 x RG7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P61
Unit cell:
a: 100.261Å b: 100.261Å c: 124.585Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.19 0.186 0.231
Expression system: Escherichia coli

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Citations

4 citation in other articles

Preclinical and clinical characterization of the RORγt inhibitor JNJ-61803534.
Xue et al. (2021)
3 more