› 5e2p

X-ray diffraction
2.11Å resolution

FACTOR XIA IN COMPLEX WITH THE INHIBITOR N-[(1S)-1-benzyl-2-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide

Released:
DOI: 10.2210/pdb5e2p/pdb
PDB entry 5e2p coloured by chain, front view.
PDB entry 5e2p coloured by chain, side view.
PDB entry 5e2p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel phenylalanine derived diamides as Factor XIa inhibitors.
Smith LM, Orwat MJ, Hu Z, Han W, Wang C, Rossi KA, Gilligan PJ, Pabbisetty KB, Osuna H, Corte JR, Rendina AR, Luettgen JM, Wong PC, Narayanan R, Harper TW, Bozarth JM, Crain EJ, Wei A, Ramamurthy V, Morin PE, Xin B, Zheng J, Seiffert DA, Quan ML, Lam PYS, Wexler RR, Pinto DJP
Bioorg Med Chem Lett 26 472-478 (2016)
PMID: 26704266

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 7P0 1 x 7P0
Ligand SO4 1 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: 78.8Å b: 78.8Å c: 106.6Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.228 0.227 0.258
Expression system: Escherichia coli

Quick links

Citations

1 review citation

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

1 mention without citation

Synthesis and Aminomethylation of 2-Amino-4-(2-chlorophenyl)-6-(dicyanomethyl)-1,4-dihydropyridine-3,5-dicarbonitrile N-Methylmorpholinium Salt.
Kurskova et al. (2022)