› 2aei

X-ray diffraction
2.52Å resolution

Crystal structure of a ternary complex of factor VIIa/tissue factor and 2-[[6-[3-(aminoiminomethyl)phenoxy]-3,5-difluro-4-[(1-methyl-3-phenylpropyl)amino]-2-pyridinyl]oxy]-benzoic acid

Released:
DOI: 10.2210/pdb2aei/pdb
PDB entry 2aei coloured by chain, front view.
PDB entry 2aei coloured by chain, side view.
PDB entry 2aei coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex.
Kohrt JT, Filipski KJ, Cody WL, Cai C, Dudley DA, Van Huis CA, Willardsen JA, Rapundalo ST, Saiya-Cork K, Leadley RJ, Narasimhan L, Zhang E, Whitlow M, Adler M, McLean K, Chou YL, McKnight C, Arnaiz DO, Shaw KJ, Light DR, Edmunds JJ
Bioorg Med Chem Lett 15 4752-6 (2005)
PMID: 16125385

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:
Sequence domains:
Structure domains:

Structure analysis Details

Assembly composition:
hetero trimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-140352 (preferred)
Entry contents:
3 distinct polypeptide molecules
Macromolecules (3 distinct):
Factor VII light chain Chain: L
Molecule details ›
Chain: L
Length: 152 amino acids
Theoretical weight: 17.49 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P08709 (Residues: 61-212; Coverage: 34%)
Gene name: F7
Sequence domains:
Factor VII heavy chain Chain: H
Molecule details ›
Chain: H
Length: 254 amino acids
Theoretical weight: 28.1 KDa
Source organism: Homo sapiens
Expression system: Cricetulus griseus
UniProt:
  • Canonical: P08709 (Residues: 213-466; Coverage: 57%)
Gene name: F7
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases
Tissue factor Chain: T
Molecule details ›
Chain: T
Length: 211 amino acids
Theoretical weight: 23.82 KDa
Source organism: Homo sapiens
Expression system: Saccharomyces cerevisiae
UniProt:
  • Canonical: P13726 (Residues: 33-243; Coverage: 80%)
Gene name: F3
Sequence domains:
Structure domains: Immunoglobulins

Ligands and Environments

3 bound ligands:
Ligand CA 8 x CA
Ligand CAC 1 x CAC
Ligand 03R 1 x 03R
1 modified residue:
Ligand CGU 10 x CGU

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: P212121
Unit cell:
a: 70.215Å b: 80.496Å c: 125.936Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.223 0.199 0.297
Expression systems:
  • Cricetulus griseus
  • Saccharomyces cerevisiae

Quick links

Citations

1 review citation

Inhibitors of Factor VIIa/tissue factor.
Shirk et al. (2007)
4 other articles