› 4crd

X-ray diffraction
2.1Å resolution

Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design

Released:
DOI: 10.2210/pdb4crd/pdb
PDB entry 4crd coloured by chain, front view.
PDB entry 4crd coloured by chain, side view.
PDB entry 4crd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design.
Fjellström O, Akkaya S, Beisel HG, Eriksson PO, Erixon K, Gustafsson D, Jurva U, Kang D, Karis D, Knecht W, Nerme V, Nilsson I, Olsson T, Redzic A, Roth R, Sandmark J, Tigerström A, Öster L
PLoS One 10 e0113705 (2015)
PMID: 25629509

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:
homo trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137290 (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 OTJ 1 x OTJ
Ligand SO4 3 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-4
Spacegroup: I23
Unit cell:
a: 120.535Å b: 120.535Å c: 120.535Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.192 0.191 0.22
Expression system: Komagataella pastoris

Quick links

Citations

3 review citations

Factor XIa inhibitors: A review of the patent literature.
Al-Horani et al. (2016)
2 more

2 mentions without citation

Creating novel activated factor XI inhibitors through fragment based lead generation and structure aided drug design.
Fjellström et al. (2015)
1 more