› 6ivx

X-ray diffraction
2.35Å resolution

Discovery of the Second Generation ROR gamma Inhibitors Composed of an Azole Scaffold.

Released:
DOI: 10.2210/pdb6ivx/pdb
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PDB entry 6ivx coloured by chain, front view.
PDB entry 6ivx coloured by chain, side view.
PDB entry 6ivx coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Second Generation RORγ Inhibitors Composed of an Azole Scaffold.
Kotoku M, Maeba T, Fujioka S, Yokota M, Seki N, Ito K, Suwa Y, Ikenogami T, Hirata K, Hase Y, Katsuda Y, Miyagawa N, Arita K, Asahina K, Noguchi M, Nomura A, Doi S, Adachi T, Crowe P, Tao H, Thacher S, Hashimoto H, Suzuki T, Shiozaki M
J Med Chem 62 2837-2842 (2019)
PMID: 30776227

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-156335 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Nuclear receptor ROR-gamma Chains: A, C, E, G
Molecule details ›
Chains: A, C, E, G
Length: 258 amino acids
Theoretical weight: 29.75 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 261-518; Coverage: 50%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor
Structure domains: Retinoid X Receptor
Nuclear receptor corepressor 2 Chains: B, D, F, H
Molecule details ›
Chains: B, D, F, H
Length: 22 amino acids
Theoretical weight: 2.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q9Y618 (Residues: 2335-2356; Coverage: 1%)
Gene names: CTG26, NCOR2

Ligands and Environments

1 bound ligand:
Ligand AYO 4 x AYO
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: PHOTON FACTORY BEAMLINE BL-1A
Spacegroup: P21
Unit cell:
a: 79.285Å b: 72.555Å c: 98.88Å
α: 90° β: 90.01° γ: 90°
R-values:
R R work R free
0.183 0.182 0.198
Expression system: Escherichia coli

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Citations

2 review citations

Retinoic acid receptor-related orphan receptor gamma-t (RORγt) inhibitors in clinical development for the treatment of autoimmune diseases: a patent review (2016-present).
Sun et al. (2019)
1 more

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