Factor xia in complex with the inhibitor methyl [(4R,5E,8S)-11-chloro- 8-[(2,6-difluoro-4-methylbenzene-1-CARBONYL)AMINO]-4-methyl-2-oxo-1, 3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin- 15-YL]CARBAMATE

Structure

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

Ligands and binding sites

• 9F1 · Methyl [(4R,5E,8S)-11-chloro-8-[(2,6-difluoro-4-methylbenzene-1-carbonyl)amino]-4-methyl-2-oxo-1,3,4, 7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 8 copies · 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 (disulfide).

Compared structures

• 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 5Q0H · PDBe 5Q0H · UniProt P03951