Factor xia in complex with the inhibitor methyl (4-{4-chloro-2-[(1S)- 1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-YL)PHENYL]PROP-2-ENOYL}AMINO)- 2-phenylethyl]-1H-imidazol-5-YL}PHENYL)CARBAMATE

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 34% strand (DSSP).

Ligands and binding sites

• 4GR · methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · 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, 0 with a druggability of 0.5 or more.

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

• 4Y8X · 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 4Y8X · PDBe 4Y8X · UniProt P03951