› 4n1b

X-ray diffraction
2.55Å resolution

STRUCTURE OF KEAP1 KELCH DOMAIN WITH(1S,2R)-2-[(1S)-1-[(1-oxo-2,3-dihydro-1H-isoindol-2-Yl)methyl]-1,2,3,4-tetrahydroisoquinoline-2-Carbonyl]cyclohexane-1-carboxylic acid

Released:
DOI: 10.2210/pdb4n1b/pdb
PDB entry 4n1b coloured by chain, front view.
PDB entry 4n1b coloured by chain, side view.
PDB entry 4n1b coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Binding mode and structure-activity relationships around direct inhibitors of the Nrf2-Keap1 complex.
Jnoff E, Albrecht C, Barker JJ, Barker O, Beaumont E, Bromidge S, Brookfield F, Brooks M, Bubert C, Ceska T, Corden V, Dawson G, Duclos S, Fryatt T, Genicot C, Jigorel E, Kwong J, Maghames R, Mushi I, Pike R, Sands ZA, Smith MA, Stimson CC, Courade JP
ChemMedChem 9 699-705 (2014)
PMID: 24504667

Function and Biology Details

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

Structure analysis Details

Assembly composition:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-171940 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Kelch-like ECH-associated protein 1 Chains: A, B, C
Molecule details ›
Chains: A, B, C
Length: 300 amino acids
Theoretical weight: 33.01 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q14145 (Residues: 321-611; Coverage: 47%)
Gene names: INRF2, KEAP1, KIAA0132, KLHL19
Sequence domains: Kelch motif
Structure domains: Kelch-type beta propeller

Ligands and Environments

2 bound ligands:
Ligand 2FS 3 x 2FS
Ligand ACT 2 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I24
Unit cell:
a: 76.18Å b: 127.13Å c: 131.11Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.246 0.244 0.287
Expression system: Escherichia coli

Quick links

Citations

20 review citations

Non-alcoholic steatohepatitis: emerging molecular targets and therapeutic strategies.
Musso et al. (2016)
19 more

5 mentions without citation

Targeting Cullin-RING E3 ubiquitin ligases for drug discovery: structure, assembly and small-molecule modulation.
Bulatov et al. (2015)
4 more