Factor xia in complex with the inhibitor 4-[[(1~{S})-2-[(~{E})-3-[5- chloranyl-2-(1,2,3,4-tetrazol-1-YL)PHENYL]PROP-2-enoyl]-5-[(3~{S})-3- ethoxycarbonylpiperidin-1-YL]CARBONYL-3,4-dihydro-1~{H}-isoquinolin- 1-YL]CARBONYLAMINO]BENZOIC acid

Structure

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

Ligands and binding sites

• BVM · 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid · ligand · chains A
• SO4 · Sulfate ion · ion · chains A
• EDO · 1,2-ethanediol · additive · 15 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

• 5QCN · FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-t… · 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 5QCN · PDBe 5QCN · UniProt P03951