X-ray structure of furin in complex with the dichlorophenylpyridine- based inhibitor 2

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 28% strand (DSSP).

Ligands and binding sites

• I0Q · (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate · ligand · chains A
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
• NA · Sodium ion · metal · 4 copies · chains A
• CA · Calcium ion · metal · 3 copies · chains A
• CL · Chloride ion · ion · chains A
• DMS · Dimethyl sulfoxide · additive · 6 copies · chains A

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

Pockets

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

Modifications

Observed in the structure: 3 disulfide, 1 glycan (disulfide, N-glycosylation).

Compared structures

• 7QY2 · X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 2 · the same entry in another collection · chain A against A, TM-score 1.00
• P09958 · AlphaFold monomer V2.0 prediction for furin (P09958) · 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 P09958
• Elsewhere: RCSB PDB 7QY2 · PDBe 7QY2 · UniProt P09958