Crystal structure of the human kelch domain of KEAP1 in complex with compound S217879

Structure

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

Ligands and binding sites

• L5F · 2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$L^{6}-thia-1,14, 15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12, 16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14, 23,25,30-decaen-8-yl]ethanoic acid · ligand · 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

• 8A46 · Crystal structure of the human Kelch domain of Keap1 in complex with compound S217879 · 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 0.99

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 8A46 · PDBe 8A46 · UniProt Q9Z2X8