Crystal structure of the catalytic domain of factor XI in complex with 4-(guanidinomethyl)-phenylboronic acid

Structure

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

Ligands and binding sites

• HDB · (R)-1-(4-(4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl)benzyl)guanidine · ligand · chains A
• SO4 · Sulfate ion · ion · 2 copies · chains A
• TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 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, 1 covalent (disulfide, covalent ligand).

Compared structures

• 1ZMJ · Crystal Structure of the Catalytic Domain of Factor XI in complex with… · 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 1ZMJ · PDBe 1ZMJ · UniProt P03951