Factor xia in complex with the inhibitor ethyl (2R,7S)-7-({(2E)-3-[5- chloro-2-(1H-tetrazol-1-YL)PHENYL]PROP-2-ENOYL}AMINO)-15- [(METHOXYCARBONYL)AMINO]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9- benzodiazacyclotetradecine-2-carboxylate

Structure

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

Ligands and binding sites

• QLJ · Ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl) amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 13 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

• 5QTY · FACTOR XIA IN COMPLEX WITH THE INHIBITOR ethyl… · 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 5QTY · PDBe 5QTY · UniProt P03951