› 4br3

X-ray diffraction
2.2Å resolution

Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies

Released:
DOI: 10.2210/pdb4br3/pdb
PDB entry 4br3 coloured by chain, front view.
PDB entry 4br3 coloured by chain, side view.
PDB entry 4br3 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Determination of potential scaffolds for human choline kinase α1 by chemical deconvolution studies.
Sahún-Roncero M, Rubio-Ruíz B, Conejo-García A, Velázquez-Campoy A, Entrena A, Hurtado-Guerrero R
Chembiochem 14 1291-5 (2013)
PMID: 23813777

Function and Biology Details

Reactions catalysed: 
ATP + choline = ADP + phosphocholine
ATP + ethanolamine = ADP + O-phosphoethanolamine
Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domain:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-153023 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Choline kinase alpha Chains: A, B
Molecule details ›
Chains: A, B
Length: 383 amino acids
Theoretical weight: 44.95 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P35790 (Residues: 75-457; Coverage: 84%)
Gene names: CHK, CHKA, CKI
Sequence domains: Choline/ethanolamine kinase
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand U85 2 x U85
Ligand A4V 2 x A4V
Ligand PO4 1 x PO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P212121
Unit cell:
a: 55.737Å b: 122.254Å c: 132.173Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.209 0.208 0.258
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

7 citation in other articles

Plasmodium falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Serrán-Aguilera et al. (2016)
6 more

4 mentions without citation

Design, synthesis, crystallization and biological evaluation of new symmetrical biscationic compounds as selective inhibitors of human Choline Kinase α1 (ChoKα1).
Schiaffino-Ortega et al. (2016)
3 more