› 3bg8

X-ray diffraction
1.6Å resolution

Crystal structure of Factor XIa in complex with Clavatadine A

Released:
DOI: 10.2210/pdb3bg8/pdb
PDB entry 3bg8 coloured by chain, front view.
PDB entry 3bg8 coloured by chain, side view.
PDB entry 3bg8 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa.
Buchanan MS, Carroll AR, Wessling D, Jobling M, Avery VM, Davis RA, Feng Y, Xue Y, Oster L, Fex T, Deinum J, Hooper JN, Quinn RJ
J Med Chem 51 3583-7 (2008)
PMID: 18510371

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

Assemblies composition:
monomeric (preferred)
homo trimer
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: 26.87 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

3 bound ligands:
Ligand G0R 1 x G0R
Ligand BEN 1 x BEN
Ligand SO4 5 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: I23
Unit cell:
a: 120.716Å b: 120.716Å c: 120.716Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.178 0.2
Expression system: Komagataella pastoris

Quick links

Citations

15 review citations

Marine natural products.
Blunt et al. (2010)
14 more

4 mentions without citation

Recent advances in the discovery and development of factor XI/XIa inhibitors.
Al-Horani et al. (2018)
3 more