Factor xia in complex with the inhibitor methyl ~{N}-[4-[[(1~{S})-2- [(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl) PHENYL]PROP-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1- YL]CARBONYLAMINO]PHENYL]CARBAMATE

Structure

x-ray diffraction · 1 distinct chain · 15% helix, 35% strand (DSSP).

Ligands and binding sites

• BVJ · methyl ~{N}-[4-[[(1~{S})-2-[(~{E})-3-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]phenyl]carbamate · 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

• 5QCM · 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 5QCM · PDBe 5QCM · UniProt P03951