5tnt

X-ray diffraction
1.4Å resolution

Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa inhibitors

Released:

Function and Biology Details

Reaction catalysed:
Selective cleavage of Arg-|-Ile bond in factor X to form factor Xa.
Biochemical function:
Biological process:
Cellular component:
  • not assigned

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
PDBe Complex ID:
PDB-CPX-133191 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Coagulation factor IXa heavy chain Chain: A
Molecule details ›
Chain: A
Length: 235 amino acids
Theoretical weight: 26.1 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00740 (Residues: 227-461; Coverage: 54%)
Gene name: F9
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Coagulation factor IXa light chain Chain: B
Molecule details ›
Chain: B
Length: 62 amino acids
Theoretical weight: 6.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P00740 (Residues: 130-191; Coverage: 14%)
Gene name: F9
Sequence domains: Coagulation Factor Xa inhibitory site
Structure domains: Laminin

Ligands and Environments

3 bound ligands:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: CLSI BEAMLINE 08ID-1
Spacegroup: R3
Unit cell:
a: 99.084Å b: 99.084Å c: 94.68Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.147 0.146 0.161
Expression system: Escherichia coli