› 6xae

X-ray diffraction
2.26Å resolution

SUBSTITUTED BENZYLOXYTRICYCLIC COMPOUNDS AS RETINOIC ACID-RELATED ORPHAN RECEPTOR GAMMA T AGONISTS

Released:
DOI: 10.2210/pdb6xae/pdb
PDB entry 6xae coloured by chain, front view.
PDB entry 6xae coloured by chain, side view.
PDB entry 6xae coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Substituted benzyloxytricyclic compounds as retinoic acid-related orphan receptor gamma t (RORγt) agonists.
Harikrishnan LS, Gill P, Kamau MG, Qin LY, Ruan Z, O'Malley D, Huynh T, Stachura S, Cavallaro CL, Lu Z, J-W Duan J, Weigelt CA, Sack JS, Ruzanov M, Khan J, Gururajan M, Wong JJ, Huang Y, Yarde M, Li Z, Chen C, Sun H, Borowski V, Murtaza A, Fink BE
Bioorg Med Chem Lett 30 127204 (2020)
PMID: 32334911

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 Chain: A
Molecule details ›
Chain: A
Length: 285 amino acids
Theoretical weight: 32.89 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P51449 (Residues: 265-508; Coverage: 47%)
Gene names: NR1F3, RORC, RORG, RZRG
Sequence domains: Ligand-binding domain of nuclear hormone receptor

Ligands and Environments

1 bound ligand:
Ligand Z7F 1 x Z7F
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: P41212
Unit cell:
a: 62.236Å b: 62.236Å c: 156.811Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.211 0.208 0.265
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Small molecule-based immunomodulators for cancer therapy.
Wu et al. (2022)

1 mention without citation

Statistical Analysis of Protein-Ligand Interaction Patterns in Nuclear Receptor RORγ.
Pham et al. (2022)