Factor xia in complex with the inhibitor methyl [(3R,7S)-7-{[1-(3- chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-CARBONYL]AMINO}-3- methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9- benzodiazacyclotetradecin-15-YL]CARBAMATE

Structure

x-ray diffraction · 2 distinct chains · 15% helix, 33% strand (DSSP).

Ligands and binding sites

• QEV · methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 9 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, 1 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–H · 421 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 5 disulfide (disulfide).

Compared structures

• 5QTU · FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl… · 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 5QTU · PDBe 5QTU · UniProt P03951