KEAP1 kelch domain bound to a small molecule inhibitor of the KEAP1- NRF2 protein-protein interaction

Structure

x-ray diffraction · 1 distinct chain · 1% helix, 50% strand (DSSP).

Ligands and binding sites

• QHW · 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid · ligand · chains A
• SO4 · Sulfate ion · ion · 3 copies · chains A
• DMS · Dimethyl sulfoxide · additive · 15 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 6ZF4 · Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein… · the same entry in another collection · chain A against A, TM-score 1.00
• Q9Z2X8 · AlphaFold monomer V2.0 prediction for kelch-like ech-associated protein 1 (Q9Z2X8) · a predicted model of the same protein · chain A against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt Q9Z2X8
• Elsewhere: RCSB PDB 6ZF4 · PDBe 6ZF4 · UniProt Q9Z2X8