X-ray structure of furin in complex with the canavanine derived inhibitor 4-guanidinomethyl-phenylacetyl-canavanine-tle-arg-amba

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 27% strand (DSSP).

Ligands and binding sites

• 2UE · 1-[4-(2-oxoethyl)benzyl]guanidine · ligand · chains A
• 00S · 4-(aminomethyl)benzenecarboximidamide · ligand · chains A
• CA · Calcium ion · metal · 3 copies · chains A
• NA · Sodium ion · metal · 3 copies · chains A
• PO4 · Phosphate ion · ion · 2 copies · chains A
• CL · Chloride ion · ion · chains A
• DMS · Dimethyl sulfoxide · additive · 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, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 3 disulfide, 2 covalent, 2 modified (disulfide, covalent ligand, nonstandard).

Compared structures

• 6YD3 · X-ray structure of furin in complex with the canavanine derived inhibitor… · the same entry in another collection · chain A against A, TM-score 0.99
• P09958 · AlphaFold monomer V2.0 prediction for furin (P09958) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 6YD3 · PDBe 6YD3 · UniProt P09958