› 5afv

X-ray diffraction
2.25Å resolution

Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1.

Released:
DOI: 10.2210/pdb5afv/pdb
PDB entry 5afv coloured by chain, front view.
PDB entry 5afv coloured by chain, side view.
PDB entry 5afv coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase α1.
Serrán-Aguilera L, Nuti R, López-Cara LC, Mezo MÁ, Macchiarulo A, Entrena A, Hurtado-Guerrero R
Mol Inform 34 458-66 (2015)
PMID: 27490389

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: 378 amino acids
Theoretical weight: 44.46 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P35790 (Residues: 80-457; Coverage: 83%)
Gene names: CHK, CHKA, CKI
Sequence domains: Choline/ethanolamine kinase
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand EDO 6 x EDO
Ligand JH5 3 x JH5
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I04-1
Spacegroup: P212121
Unit cell:
a: 56.129Å b: 120.18Å c: 132.393Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.225 0.224 0.267
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

4 citation in other articles

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

1 mention without citation

New Druggable Targets for Rheumatoid Arthritis Based on Insights From Synovial Biology.
Sandhu et al. (2022)