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› 8ivg

X-ray diffraction
1.8Å resolution

Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease

Released:
DOI: 10.2210/pdb8ivg/pdb
Model geometry
Fit model/data
PDB entry 8ivg coloured by chain, front view.
PDB entry 8ivg coloured by chain, side view.
PDB entry 8ivg coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Otake K, Ubukata M, Nagahashi N, Ogawa N, Hantani Y, Hantani R, Adachi T, Nomura A, Yamaguchi K, Maekawa M, Mamada H, Motomura T, Sato M, Harada K
ACS Med Chem Lett 14 658-665 (2023)
PMID: 37197451

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: 315 amino acids
Theoretical weight: 34.73 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q14145 (Residues: 310-624; Coverage: 51%)
Gene names: INRF2, KEAP1, KIAA0132, KLHL19
Sequence domains: Kelch motif

Ligands and Environments

3 bound ligands:
Ligand SGO 1 x SGO
Ligand DTT 1 x DTT
Ligand SO4 9 x SO4
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: P61
Unit cell:
a: 103.149Å b: 103.149Å c: 55.004Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.158 0.157 0.186
Expression system: Escherichia coli

Quick links

Citations

1 citations in other articles

A cell-active cyclic peptide targeting the Nrf2/Keap1 protein-protein interaction.
Iegre et al. (2023)

1 mention without citation

Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Otake et al. (2023)