› 5whl

X-ray diffraction
2.5Å resolution

Kelch domain of human Keap1 bound to inhibitory small molecule fragment: hydroxyphenyl propionic acid

Released:
DOI: 10.2210/pdb5whl/pdb
PDB entry 5whl coloured by chain, front view.
PDB entry 5whl coloured by chain, side view.
PDB entry 5whl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Interaction Energetics and Druggability of the Protein-Protein Interaction between Kelch-like ECH-Associated Protein 1 (KEAP1) and Nuclear Factor Erythroid 2 Like 2 (Nrf2).
Zhong M, Lynch A, Muellers SN, Jehle S, Luo L, Hall DR, Iwase R, Carolan JP, Egbert M, Wakefield A, Streu K, Harvey CM, Ortet PC, Kozakov D, Vajda S, Allen KN, Whitty A
Biochemistry 59 563-581 (2020)
PMID: 31851823

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 Chains: A, B
Molecule details ›
Chains: A, B
Length: 336 amino acids
Theoretical weight: 36.9 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q14145 (Residues: 312-624; Coverage: 50%)
Gene names: INRF2, KEAP1, KIAA0132, KLHL19
Sequence domains: Kelch motif
Structure domains: Kelch-type beta propeller

Ligands and Environments

2 bound ligands:
Ligand HPP 1 x HPP
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-E
Spacegroup: C2
Unit cell:
a: 160.849Å b: 68.306Å c: 77.406Å
α: 90° β: 117.68° γ: 90°
R-values:
R R work R free
0.234 0.23 0.284
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Mapping the binding sites of challenging drug targets.
Wakefield et al. (2022)
1 more