› 7bmk

X-ray diffraction
1.85Å resolution

ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs

Released:
DOI: 10.2210/pdb7bmk/pdb
PDB entry 7bmk coloured by chain, front view.
PDB entry 7bmk coloured by chain, side view.
PDB entry 7bmk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
ATP-competitive partial antagonists of the IRE1α RNase segregate outputs of the UPR.
Feldman HC, Ghosh R, Auyeung VC, Mueller JL, Kim JH, Potter ZE, Vidadala VN, Perera BGK, Olivier A, Backes BJ, Zikherman J, Papa FR, Maly DJ
Nat Chem Biol 17 1148-1156 (2021)
PMID: 34556859

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: 434 amino acids
Theoretical weight: 49.56 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

5 bound ligands:
Ligand U4N 2 x U4N
Ligand GOL 10 x GOL
Ligand EDO 19 x EDO
Ligand PEG 4 x PEG
Ligand PGE 1 x PGE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2
Unit cell:
a: 164.903Å b: 72.813Å c: 119.239Å
α: 90° β: 129.82° γ: 90°
R-values:
R R work R free
0.192 0.191 0.235
Expression system: Spodoptera frugiperda

Quick links

Citations

2 review citations

Small-molecule discovery in the pancreatic beta cell.
Wagner BK. (2022)
1 more