› 3sw2

X-ray diffraction
2.42Å resolution

X-ray crystal structure of human FXA in complex with 6-chloro-N-((3S)-2-oxo-1-(2-oxo-2-((5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)ethyl)piperidin-3-yl)naphthalene-2-sulfonamide

Released:
DOI: 10.2210/pdb3sw2/pdb
PDB entry 3sw2 coloured by chain, front view.
PDB entry 3sw2 coloured by chain, side view.
PDB entry 3sw2 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Arylsulfonamidopiperidone derivatives as a novel class of factor Xa inhibitors.
Shi Y, O'Connor SP, Sitkoff D, Zhang J, Shi M, Bisaha SN, Wang Y, Li C, Ruan Z, Lawrence RM, Klei HE, Kish K, Liu EC, Seiler SM, Schweizer L, Steinbacher TE, Schumacher WA, Robl JA, Macor JE, Atwal KS, Stein PD
Bioorg Med Chem Lett 21 7516-21 (2011)
PMID: 22041058

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):
Factor X light chain Chain: A
Molecule details ›
Chain: A
Length: 94 amino acids
Theoretical weight: 10.21 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00742 (Residues: 85-178; Coverage: 21%)
Gene name: F10
Sequence domains:
Structure domains: Laminin
Activated factor Xa heavy chain Chain: B
Molecule details ›
Chain: B
Length: 238 amino acids
Theoretical weight: 26.87 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P00742 (Residues: 235-472; Coverage: 52%)
Gene name: F10
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

4 bound ligands:
Ligand FI1 1 x FI1
Ligand NA 1 x NA
Ligand CA 1 x CA
Ligand GOL 1 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-BM
Spacegroup: P212121
Unit cell:
a: 57.018Å b: 72.515Å c: 77.956Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.199 0.193 0.262

Quick links

Citations

2 review citations

Recent advances in the discovery and development of factor XI/XIa inhibitors.
Al-Horani et al. (2018)
1 more

2 mentions without citation

Interactive comparison and remediation of collections of macromolecular structures.
Moriarty et al. (2018)
1 more