› 5tku

X-ray diffraction
2.12Å resolution

FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((15S)-15-(((2E)-3-(5-CHLORO-2-(1H-TETRAZOL-1-YL)PHENYL)-2-PROPENOYL)AMINO)-9-OXO-8,17,19-TRIAZATRICYCLO[14.2.1.0~2,7~]NONADECA-1(18),2,4,6,16(19)-PENTAEN-5-YL)CARBAMATE

Released:
DOI: 10.2210/pdb5tku/pdb
PDB entry 5tku coloured by chain, front view.
PDB entry 5tku coloured by chain, side view.
PDB entry 5tku coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-Based Design of Macrocyclic Factor XIa Inhibitors: Discovery of the Macrocyclic Amide Linker.
Corte JR, Fang T, Osuna H, Pinto DJ, Rossi KA, Myers JE, Sheriff S, Lou Z, Zheng JJ, Harper TW, Bozarth JM, Wu Y, Luettgen JM, Seiffert DA, Decicco CP, Wexler RR, Quan ML
J Med Chem 60 1060-1075 (2017)
PMID: 28085275

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 7DK 1 x 7DK
Ligand SO4 2 x SO4
Ligand EDO 10 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU FR-E SUPERBRIGHT
Spacegroup: P3221
Unit cell:
a: 78.7Å b: 78.7Å c: 105.8Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.167 0.166 0.185
Expression system: Escherichia coli

Quick links

Citations

2 review citations

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

1 mention without citation

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