› 4u6r

X-ray diffraction
2.5Å resolution

Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.

Released:
DOI: 10.2210/pdb4u6r/pdb
PDB entry 4u6r coloured by chain, front view.
PDB entry 4u6r coloured by chain, side view.
PDB entry 4u6r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Unfolded Protein Response in Cancer: IRE1α Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Harrington PE, Biswas K, Malwitz D, Tasker AS, Mohr C, Andrews KL, Dellamaggiore K, Kendall R, Beckmann H, Jaeckel P, Materna-Reichelt S, Allen JR, Lipford JR
ACS Med Chem Lett 6 68-72 (2015)
PMID: 25589933

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130961 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase/endoribonuclease IRE1 Chain: A
Molecule details ›
Chain: A
Length: 455 amino acids
Theoretical weight: 52.37 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: O75460 (Residues: 547-977; Coverage: 45%)
Gene names: ERN1, IRE1
Sequence domains:
Structure domains:

Ligands and Environments

4 bound ligands:
Ligand 3E4 1 x 3E4
Ligand SO4 5 x SO4
Ligand EDO 1 x EDO
Ligand EPE 1 x EPE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P212121
Unit cell:
a: 76.847Å b: 86.433Å c: 91.818Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.204 0.202 0.246
Expression system: Trichoplusia ni

Quick links

Citations

10 review citations

Endoplasmic Reticulum Stress Signaling in Cancer Cells.
Oakes SA. (2020)
9 more

16 mentions without citation

Endoplasmic reticulum stress signalling - from basic mechanisms to clinical applications.
Almanza et al. (2019)
15 more