Structure of khk in complex with compound 6 (2-[(1~{R},5~{S})-3-[5- cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4- (TRIFLUOROMETHYL)PYRIDIN-2-yl]-3-AZABICYCLO[3.1.0]HEXAN-6-YL]ETHANOIC acid)

Structure

x-ray diffraction · 2 distinct chains · 36% helix, 25% strand (DSSP).

Ligands and binding sites

• S6S · 2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})-2-methyl-3-oxidanyl-azetidin-1-yl]-4-(trifluoromethyl)pyridin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethanoic acid · ligand · 2 copies · chains A, B
• SO4 · Sulfate ion · ion · 3 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 1709 Ų buried · 30 hydrogen bonds · protein-protein

Compared structures

• 6W0Y · Structure of KHK in complex with compound 6 (2-[(1~{R},5~{S})-3-[5-cyano-6-[(2~{S},3~{R})… · the same entry in another collection · chain A against A, TM-score 1.00
• P50053 · AlphaFold monomer V2.0 prediction for ketohexokinase (P50053) · 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 P50053
• Elsewhere: RCSB PDB 6W0Y · PDBe 6W0Y · UniProt P50053