› 7kxe

X-ray diffraction
2.42Å resolution

CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL

Released:
DOI: 10.2210/pdb7kxe/pdb
PDB entry 7kxe coloured by chain, front view.
PDB entry 7kxe coloured by chain, side view.
PDB entry 7kxe coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Substituted diaryl ether compounds as retinoic acid-related orphan Receptor-γt (RORγt) agonists.
Ruan Z, Park PK, Wei D, Purandare A, Wan H, O'Malley D, Stachura S, Perez H, Cavallaro CL, Weigelt CA, Sack JS, Ruzanov M, Khan J, Gururajan M, Wong JJ, Huang Y, Yarde M, Li Z, Chen C, Sun H, Borowski V, Xie JH, Anthony M, Agler M, Fink BE, Harikrishnan LS
Bioorg Med Chem Lett 35 127778 (2021)
PMID: 33422603

Function and Biology Details

Reaction catalysed: 
Acetyl-CoA + [protein]-L-lysine = CoA + [protein]-N(6)-acetyl-L-lysine
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156323 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Nuclear receptor ROR-gamma; Nuclear receptor coactivator 1 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%)
  • Canonical: Q15788 (Residues: 683-696; Coverage: 1%)
Gene names: BHLHE74, NCOA1, NR1F3, RORC, RORG, RZRG, SRC1
Sequence domains: Ligand-binding domain of nuclear hormone receptor

Ligands and Environments

1 bound ligand:
Ligand Z7H 1 x Z7H
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P41212
Unit cell:
a: 61.465Å b: 61.465Å c: 156.755Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.191 0.188 0.241
Expression system: Escherichia coli

Quick links

Citations

2 citation in other articles

Neural Networks in the Design of Molecules with Affinity to Selected Protein Domains.
Nowak et al. (2023)
1 more