Crystal structure of the catalytic domain of coagulation factor XI in complex with a peptidomimetic inhibitor

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 34% strand (DSSP).

Ligands and binding sites

• 339 · (S)-2-(3-((R)-1-(4-bromophenyl)ethyl)ureido)-N-((S)-1-((S)-5-guanidino-1-oxo-1-(thiazol-2-yl)pentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)-5-ureidopentanamide · ligand · chains A
• SO4 · Sulfate ion · ion · chains A

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

Pockets

2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 4 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

• 1ZOM · Crystal Structure of the Catalytic Domain of Coagulation Factor XI in complex with a… · the same entry in another collection · chain A against A, TM-score 1.00
• P03951 · AlphaFold monomer V2.0 prediction for coagulation factor XI (P03951) · 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 P03951
• Elsewhere: RCSB PDB 1ZOM · PDBe 1ZOM · UniProt P03951