› 6w3e

X-ray diffraction
2.74Å resolution

Structure of phosphorylated IRE1 in complex with G-0701

Released:
DOI: 10.2210/pdb6w3e/pdb
PDB entry 6w3e coloured by chain, front view.
PDB entry 6w3e coloured by chain, side view.
PDB entry 6w3e 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: 49.54 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 SJV 2 x SJV
1 modified residue:
Ligand SEP 6 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P21
Unit cell:
a: 61.67Å b: 139.24Å c: 63.95Å
α: 90° β: 114.9° γ: 90°
R-values:
R R work R free
0.267 0.262 0.317
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

1 mention without citation

Integrated Experimental Approach, Phytochemistry, and Network Pharmacology to Explore the Potential Mechanisms of Cinnamomi Ramulus for Rheumatoid Arthritis.
Liu et al. (2022)