› 1zpb

X-ray diffraction
2.1Å resolution

Crystal Structure of the Catalytic Domain of Coagulation Factor XI in Complex with 4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide

Released:
DOI: 10.2210/pdb1zpb/pdb
PDB entry 1zpb coloured by chain, front view.
PDB entry 1zpb coloured by chain, side view.
PDB entry 1zpb coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Synthesis, SAR exploration, and X-ray crystal structures of factor XIa inhibitors containing an alpha-ketothiazole arginine.
Deng H, Bannister TD, Jin L, Babine RE, Quinn J, Nagafuji P, Celatka CA, Lin J, Lazarova TI, Rynkiewicz MJ, Bibbins F, Pandey P, Gorga J, Meyers HV, Abdel-Meguid SS, Strickler JE
Bioorg Med Chem Lett 16 3049-54 (2006)
PMID: 16524727

Function and Biology Details

Reaction catalysed: 
Selective cleavage of Arg-|-Ala and Arg-|-Val bonds in factor IX to form factor IXa.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137278 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Coagulation factor XIa light chain Chain: A
Molecule details ›
Chain: A
Length: 238 amino acids
Theoretical weight: 26.75 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P03951 (Residues: 388-625; Coverage: 39%)
Gene name: F11
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

2 bound ligands:
Ligand SO4 1 x SO4
Ligand 995 1 x 995
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: I23
Unit cell:
a: 121.173Å b: 121.173Å c: 121.173Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.19 0.216
Expression system: Komagataella pastoris

Quick links

Citations

10 review citations

Inhibition of factor XIa as a new approach to anticoagulation.
Schumacher et al. (2010)
9 more