› 5wb6

X-ray diffraction
2.35Å resolution

FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate

Released:
DOI: 10.2210/pdb5wb6/pdb
PDB entry 5wb6 coloured by chain, front view.
PDB entry 5wb6 coloured by chain, side view.
PDB entry 5wb6 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Macrocyclic factor XIa inhibitors.
Wang C, Corte JR, Rossi KA, Bozarth JM, Wu Y, Sheriff S, Myers JE, Luettgen JM, Seiffert DA, Wexler RR, Quan ML
Bioorg Med Chem Lett 27 4056-4060 (2017)
PMID: 28780160

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: 244 amino acids
Theoretical weight: 27.6 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
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 9ZM 1 x 9ZM
Ligand SO4 1 x SO4
Ligand EDO 14 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P3221
Unit cell:
a: 78.6Å b: 78.6Å c: 106Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.201 0.199 0.236
Expression system: Escherichia coli

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Citations

1 review citation

Discovery methods of coagulation-inhibiting drugs.
Gómez-Outes et al. (2017)
1 other article