› 3sos

X-ray diffraction
2.58Å resolution

Benzothiazinone inhibitor in complex with FXIa

Released:
DOI: 10.2210/pdb3sos/pdb
PDB entry 3sos coloured by chain, front view.
PDB entry 3sos coloured by chain, side view.
PDB entry 3sos coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
High-resolution crystal structures of factor XIa coagulation factor in complex with nonbasic high-affinity synthetic inhibitors.
Fradera X, Kazemier B, Carswell E, Cooke A, Oubrie A, Hamilton W, Dempster M, Krapp S, Nagel S, Jestel A
Acta Crystallogr Sect F Struct Biol Cryst Commun 68 404-8 (2012)
PMID: 22505407

Function and Biology Details

Reaction catalysed: 
Selective cleavage of Arg-|-Ala and Arg-|-Val bonds in factor IX to form factor IXa.
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-137278 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Coagulation factor XIa light chain Chain: A
Molecule details ›
Chain: A
Length: 238 amino acids
Theoretical weight: 26.86 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
UniProt:
  • Canonical: P03951 (Residues: 388-625; Coverage: 39%)
Gene name: F11
Sequence domains: Trypsin
Structure domains: Trypsin-like serine proteases

Ligands and Environments

3 bound ligands:
Ligand CIT 1 x CIT
Ligand TRS 1 x TRS
Ligand O61 1 x O61
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 59.114Å b: 59.548Å c: 66.755Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.203 0.199 0.278
Expression system: Komagataella pastoris

Quick links

Citations

2 review citations

Tetrazoles via Multicomponent Reactions.
Neochoritis et al. (2019)
1 more

3 mentions without citation

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