› 6w39

X-ray diffraction
1.74Å resolution

Structure of unphosphorylated IRE1 in complex with G-1749

Released:
DOI: 10.2210/pdb6w39/pdb
PDB entry 6w39 coloured by chain, front view.
PDB entry 6w39 coloured by chain, side view.
PDB entry 6w39 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands.
Ferri E, Le Thomas A, Wallweber HA, Day ES, Walters BT, Kaufman SE, Braun MG, Clark KR, Beresini MH, Mortara K, Chen YA, Canter B, Phung W, Liu PS, Lammens A, Ashkenazi A, Rudolph J, Wang W
Nat Commun 11 6387 (2020)
PMID: 33318494

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130962 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase/endoribonuclease IRE1 Chains: A, B
Molecule details ›
Chains: A, B
Length: 431 amino acids
Theoretical weight: 49.3 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O75460 (Residues: 547-977; Coverage: 45%)
Gene names: ERN1, IRE1
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand SJG 2 x SJG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 77.707Å b: 82.922Å c: 164.623Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.197 0.195 0.235
Expression system: Spodoptera frugiperda

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Citations

6 review citations

Pharmacological targeting of endoplasmic reticulum stress in disease.
Marciniak et al. (2022)
5 more