› 4ona

X-ray diffraction
2.4Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1517

Released:
DOI: 10.2210/pdb4ona/pdb
PDB entry 4ona coloured by chain, front view.
PDB entry 4ona coloured by chain, side view.
PDB entry 4ona coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
Zhang Z, Ojo KK, Vidadala R, Huang W, Geiger JA, Scheele S, Choi R, Reid MC, Keyloun KR, Rivas K, Siddaramaiah LK, Comess KM, Robinson KP, Merta PJ, Kifle L, Hol WG, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E
ACS Med Chem Lett 5 40-44 (2014)
PMID: 24494061

Function and Biology Details

Reaction catalysed: 
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-189639 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Calmodulin-domain protein kinase 1 Chain: A
Molecule details ›
Chain: A
Length: 484 amino acids
Theoretical weight: 55.23 KDa
Source organism: Toxoplasma gondii
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9BJF5 (Residues: 30-507; Coverage: 94%)
Gene name: CDPK1
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand UW1 1 x UW1
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL12-2
Spacegroup: P21
Unit cell:
a: 48.27Å b: 72.631Å c: 67.2Å
α: 90° β: 102.36° γ: 90°
R-values:
R R work R free
0.19 0.187 0.248
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

6 review citations

Drugs in development for toxoplasmosis: advances, challenges, and current status.
Alday et al. (2017)
5 more

3 mentions without citation

Extended-spectrum antiprotozoal bumped kinase inhibitors: A review.
Van Voorhis et al. (2017)
2 more