› 2w3i

X-ray diffraction
1.9Å resolution

Crystal Structure of FXa in complex with 4,4-disubstituted pyrrolidine-1,2-dicarboxamide inhibitor 2

Released:
DOI: 10.2210/pdb2w3i/pdb
PDB entry 2w3i coloured by chain, front view.
PDB entry 2w3i coloured by chain, side view.
PDB entry 2w3i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Exploration of 4,4-disubstituted pyrrolidine-1,2-dicarboxamides as potent, orally active Factor Xa inhibitors with extended duration of action.
Van Huis CA, Casimiro-Garcia A, Bigge CF, Cody WL, Dudley DA, Filipski KJ, Heemstra RJ, Kohrt JT, Leadley RJ, Narasimhan LS, McClanahan T, Mochalkin I, Pamment M, Peterson JT, Sahasrabudhe V, Schaum RP, Edmunds JJ
Bioorg Med Chem 17 2501-11 (2009)
PMID: 19231206

Function and Biology Details

Reaction catalysed: 
Selective cleavage of Arg-|-Thr and then Arg-|-Ile bonds in prothrombin to form thrombin.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133209 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Activated factor Xa heavy chain Chain: A
Molecule details ›
Chain: A
Length: 234 amino acids
Theoretical weight: 26.45 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00742 (Residues: 235-468; Coverage: 51%)
Gene name: F10
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Factor X light chain Chain: B
Molecule details ›
Chain: B
Length: 51 amino acids
Theoretical weight: 5.46 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00742 (Residues: 128-178; Coverage: 11%)
Gene name: F10
Sequence domains: Coagulation Factor Xa inhibitory site
Structure domains: Laminin

Ligands and Environments

2 bound ligands:
Ligand CA 1 x CA
Ligand L1C 1 x L1C
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 56.298Å b: 72.688Å c: 77.685Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.222 0.22 0.261
Expression system: Escherichia coli

Quick links

Citations

1 review citation

Developments in factor Xa inhibitors for the treatment of thromboembolic disorders.
Lee et al. (2011)
4 other articles

1 mention without citation

Assessment of the Anticancer Effect of Chlorojanerin Isolated from Centaurothamnus maximus on A549 Lung Cancer Cells.
Noman et al. (2023)