Factor XI catalytic domain complexed with N-((R)-1-(4-bromophenyl) ETHYL)UREA-asn-val-arg-alpha-ketothiazole

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 35% strand (DSSP).

Ligands and binding sites

• BUK · N~2~-({[(1R)-1-(4-bromophenyl)ethyl]amino}carbonyl)asparaginyl-N~1~-{4-{[amino(imino)methyl]amino}-1-[2,3-dihydro-1,3-thiazol-2-yl(hydroxy)methyl]butyl}valinamide · 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

• 1ZPZ · Factor XI catalytic domain complexed with N-((R)-1-(4-bromophenyl)ethyl)urea-Asn-Val-Arg-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 1ZPZ · PDBe 1ZPZ · UniProt P03951