› 3cs7

X-ray diffraction
2.2Å resolution

FACTOR XA IN COMPLEX WITH THE INHIBITOR 1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one

Released:
DOI: 10.2210/pdb3cs7/pdb
PDB entry 3cs7 coloured by chain, front view.
PDB entry 3cs7 coloured by chain, side view.
PDB entry 3cs7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Qiao JX, Cheney DL, Alexander RS, Smallwood AM, King SR, He K, Rendina AR, Luettgen JM, Knabb RM, Wexler RR, Lam PY
Bioorg Med Chem Lett 18 4118-23 (2008)
PMID: 18550370

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 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
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: L
Molecule details ›
Chain: L
Length: 52 amino acids
Theoretical weight: 5.59 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00742 (Residues: 127-178; 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 LG0 1 x LG0
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200, null
Spacegroup: P212121
Unit cell:
a: 56.5Å b: 72.6Å c: 79Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.225 0.222 0.274

Quick links

Citations

1 review citation

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