› 4xmb

X-ray diffraction
2.43Å resolution

Crystal structure of 2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide bound to human Keap1 Kelch domain

Released:
DOI: 10.2210/pdb4xmb/pdb
PDB entry 4xmb coloured by chain, front view.
PDB entry 4xmb coloured by chain, side view.
PDB entry 4xmb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Probing the structural requirements of non-electrophilic naphthalene-based Nrf2 activators.
Jain AD, Potteti H, Richardson BG, Kingsley L, Luciano JP, Ryuzoji AF, Lee H, Krunic A, Mesecar AD, Reddy SP, Moore TW
Eur J Med Chem 103 252-68 (2015)
PMID: 26363505

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-171933 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Kelch-like ECH-associated protein 1 Chain: A
Molecule details ›
Chain: A
Length: 289 amino acids
Theoretical weight: 31.65 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q14145 (Residues: 321-609; Coverage: 46%)
Gene names: INRF2, KEAP1, KIAA0132, KLHL19
Sequence domains: Kelch motif
Structure domains: Kelch-type beta propeller

Ligands and Environments

1 bound ligand:
Ligand 41P 1 x 41P
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: Cu FINE FOCUS
Spacegroup: P21
Unit cell:
a: 38.47Å b: 51.521Å c: 67.238Å
α: 90° β: 101.27° γ: 90°
R-values:
R R work R free
0.176 0.171 0.229
Expression system: Escherichia coli

Quick links

Citations

9 review citations

The Keap1-Nrf2-ARE Pathway As a Potential Preventive and Therapeutic Target: An Update.
Lu et al. (2016)
8 more

16 mentions without citation

Design and development of Nrf2 modulators for cancer chemoprevention and therapy: a review.
Sova et al. (2018)
15 more