Factor xia in complex with the inhibitor methyl ((10R,14S)- 14-(4-(3- chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2H)-pyridinyl)-10- methyl-9-oxo-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6, 15,17- hexaen-5-YL)CARBAMATE

Structure

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

Ligands and binding sites

• SWP · Methyl ((10R,14S)-14-(4-(3-chloro-2,6-difluorophenyl)-6-oxo-3,6-dihydro- 1(2H)-pyridinyl)-10-methyl-9-oxo-8, 16-diazatricyclo[13.3.1.0~2,7~]nonadeca- 1(19),2,4,6, 15,17-hexaen-5-yl)carbamate · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• EDO · 1,2-ethanediol · additive · 12 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

• 6W50 · Factor xia in complex with the inhibitor methyl ((10R,14S)… · 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 6W50 · PDBe 6W50 · UniProt P03951