› 7jtm

X-ray diffraction
2.43Å resolution

CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST

Released:
DOI: 10.2210/pdb7jtm/pdb
PDB entry 7jtm coloured by chain, front view.
PDB entry 7jtm coloured by chain, side view.
PDB entry 7jtm coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Tricyclic sulfones as potent, selective and efficacious RORγt inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Shi Q, Xiao Z, Yang MG, Marcoux D, Cherney RJ, Yip S, Li P, Wu DR, Weigelt CA, Sack J, Khan J, Ruzanov M, Wang J, Yarde M, Ellen Cvijic M, Li S, Shuster DJ, Xie J, Sherry T, Obermeier M, Fura A, Stefanski K, Cornelius G, Chacko S, Shu YZ, Khandelwal P, Hynes J, Tino JA, Salter-Cid L, Denton R, Zhao Q, Dhar TGM
Bioorg Med Chem Lett 30 127521 (2020)
PMID: 32882417

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 VK7 1 x VK7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P41212
Unit cell:
a: 61.849Å b: 61.849Å c: 157.72Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.212 0.21 0.251
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

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