› 6zez

X-ray diffraction
2.55Å resolution

Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction

Released:
DOI: 10.2210/pdb6zez/pdb
PDB entry 6zez coloured by chain, front view.
PDB entry 6zez coloured by chain, side view.
PDB entry 6zez coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
Pallesen JS, Narayanan D, Tran KT, Solbak SMØ, Marseglia G, Sørensen LME, Høj LJ, Munafò F, Carmona RMC, Garcia AD, Desu HL, Brambilla R, Johansen TN, Popowicz GM, Sattler M, Gajhede M, Bach A
J Med Chem 64 4623-4661 (2021)
PMID: 33818106

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195563 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Kelch-like ECH-associated protein 1 Chain: A
Molecule details ›
Chain: A
Length: 304 amino acids
Theoretical weight: 33.36 KDa
Source organism: Mus musculus
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'
UniProt:
  • Canonical: Q9Z2X8 (Residues: 322-624; Coverage: 49%)
Gene names: Inrf2, Keap1, Kiaa0132
Sequence domains: Kelch motif

Ligands and Environments

1 bound ligand:
Ligand QHH 1 x QHH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P61
Unit cell:
a: 103.684Å b: 103.684Å c: 55.029Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.212 0.21 0.254
Expression system: Escherichia coli 'BL21-Gold(DE3)pLysS AG'

Quick links

Citations

3 review citations

Targeting NRF2 to treat cancer.
Sivinski et al. (2021)
2 more