› 4x6p

X-ray diffraction
1.93Å resolution

FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR (2E)-N-{(1S)-1-[4-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl}-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enamide

Released:
DOI: 10.2210/pdb4x6p/pdb
PDB entry 4x6p coloured by chain, front view.
PDB entry 4x6p coloured by chain, side view.
PDB entry 4x6p coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Pinto DJ, Smallheer JM, Corte JR, Austin EJ, Wang C, Fang T, Smith LM, Rossi KA, Rendina AR, Bozarth JM, Zhang G, Wei A, Ramamurthy V, Sheriff S, Myers JE, Morin PE, Luettgen JM, Seiffert DA, Quan ML, Wexler RR
Bioorg Med Chem Lett 25 1635-42 (2015)
PMID: 25728130

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 Chains: A, B
Molecule details ›
Chains: A, B
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

4 bound ligands:
Ligand NAG 2 x NAG
Ligand 3YU 2 x 3YU
Ligand CIT 1 x CIT
Ligand GOL 6 x GOL
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 17-ID
Spacegroup: C2221
Unit cell:
a: 77.774Å b: 82.549Å c: 154.739Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.166 0.164 0.196
Expression system: Komagataella pastoris

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

1 mention without citation

Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking.
Li et al. (2020)