› 3i7b

X-ray diffraction
1.99Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with bumped kinase inhibitor NM-PP1

Released:
DOI: 10.2210/pdb3i7b/pdb
PDB entry 3i7b coloured by chain, front view.
PDB entry 3i7b coloured by chain, side view.
PDB entry 3i7b coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Toxoplasma gondii calcium-dependent protein kinase 1 is a target for selective kinase inhibitors.
Ojo KK, Larson ET, Keyloun KR, Castaneda LJ, Derocher AE, Inampudi KK, Kim JE, Arakaki TL, Murphy RC, Zhang L, Napuli AJ, Maly DJ, Verlinde CL, Buckner FS, Parsons M, Hol WG, Merritt EA, Van Voorhis WC
Nat Struct Mol Biol 17 602-7 (2010)
PMID: 20436472

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 BK1 1 x BK1
Ligand EDO 3 x EDO
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 47.243Å b: 72.851Å c: 65.713Å
α: 90° β: 98.78° γ: 90°
R-values:
R R work R free
0.194 0.192 0.228
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

25 review citations

Calcium and reactive oxygen species rule the waves of signaling.
Steinhorst et al. (2013)
24 more

7 mentions without citation

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