Factor xia in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4- (4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4- methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl) PHENYL]PROP-2-enamide

Structure

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

Ligands and binding sites

• 4CE · (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-dihydroquinolin-6-yl)-1H-imidazol-2-yl]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 5 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

• 4Y8Z · Factor XIa in complex with the inhibitor (2E)-N-[(1S)-1-[5-chloro-4-(4-hydroxy-2-oxo-1,2-d… · 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 4Y8Z · PDBe 4Y8Z · UniProt P03951