› 6xdf

X-ray diffraction
2.54Å resolution

Crystal structure of IRE1a in complex with G-4100

Released:
DOI: 10.2210/pdb6xdf/pdb
PDB entry 6xdf coloured by chain, front view.
PDB entry 6xdf coloured by chain, side view.
PDB entry 6xdf coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1α Inhibitory Activity.
Beveridge RE, Wallweber HA, Ashkenazi A, Beresini M, Clark KR, Gibbons P, Ghiro E, Kaufman S, Larivée A, Leblanc M, Leclerc JP, Lemire A, Ly C, Rudolph J, Schwarz JB, Srivastava S, Wang W, Zhao L, Braun MG
ACS Med Chem Lett 11 2389-2396 (2020)
PMID: 33335661

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

Assemblies composition:
homo dimer
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130961 (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

2 bound ligands:
Ligand NA 2 x NA
Ligand N94 1 x N94
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: C2
Unit cell:
a: 166.919Å b: 72.767Å c: 120.054Å
α: 90° β: 129.73° γ: 90°
R-values:
R R work R free
0.209 0.207 0.263
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

Drug targets regulate systemic metabolism and provide new horizons to treat nonalcoholic steatohepatitis.
Wang et al. (2024)
1 other article

1 mention without citation

Identification of BRaf-Sparing Amino-Thienopyrimidines with Potent IRE1α Inhibitory Activity.
Beveridge et al. (2020)