› 3n51

X-ray diffraction
2.1Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor RM-1-95

Released:
DOI: 10.2210/pdb3n51/pdb
PDB entry 3n51 coloured by chain, front view.
PDB entry 3n51 coloured by chain, side view.
PDB entry 3n51 coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from C. parvum and T. gondii.
Murphy RC, Ojo KK, Larson ET, Castellanos-Gonzalez A, Perera BG, Keyloun KR, Kim JE, Bhandari JG, Muller NR, Verlinde CL, White AC, Merritt EA, Van Voorhis WC, Maly DJ
ACS Med Chem Lett 1 331-335 (2010)
PMID: 21116453

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

3 bound ligands:
Ligand BK3 1 x BK3
Ligand DMS 1 x DMS
Ligand EDO 1 x EDO
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL7-1
Spacegroup: P21
Unit cell:
a: 47.523Å b: 72.754Å c: 66.024Å
α: 90° β: 98.88° γ: 90°
R-values:
R R work R free
0.196 0.193 0.242
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

17 review citations

A review of the global burden, novel diagnostics, therapeutics, and vaccine targets for cryptosporidium.
Checkley et al. (2015)
16 more

4 mentions without citation

Designing selective inhibitors for calcium-dependent protein kinases in apicomplexans.
Hui et al. (2015)
3 more