Crystal structure of the catalytic domain of coagulation factor XI in complex with N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo- 5-[(quinolin-8-ylmethyl)-amino]-2-M-tolyl-6H-pyrimidin-1-yl}- acetamide

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 35% strand (DSSP).

Ligands and binding sites

• 737 · N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-2-{6-oxo-5-[(quinolin-8-ylmethyl)-amino]-2-M-tolyl-6H-pyrimidin-1-yl}-acetamide · ligand · chains A
• SO4 · Sulfate ion · ion · 2 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, 1 covalent (disulfide, covalent ligand).

Compared structures

• 1ZTL · Crystal Structure of the Catalytic Domain of Coagulation 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 1ZTL · PDBe 1ZTL · UniProt P03951