› 3t3v

X-ray diffraction
2.04Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with Bumped Kinase Inhibitor, RM-1-87

Released:
DOI: 10.2210/pdb3t3v/pdb
PDB entry 3t3v coloured by chain, front view.
PDB entry 3t3v coloured by chain, side view.
PDB entry 3t3v coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
Larson ET, Ojo KK, Murphy RC, Johnson SM, Zhang Z, Kim JE, Leibly DJ, Fox AM, Reid MC, Dale EJ, Perera BG, Kim J, Hewitt SN, Hol WG, Verlinde CL, Fan E, Van Voorhis WC, Maly DJ, Merritt EA
J Med Chem 55 2803-10 (2012)
PMID: 22369268

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:
non-specific serine/threonine protein kinase 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

2 bound ligands:
Ligand BK4 1 x BK4
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: 47.973Å b: 71.934Å c: 66.621Å
α: 90° β: 103.47° γ: 90°
R-values:
R R work R free
0.199 0.197 0.24
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

13 review citations

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

2 mentions without citation

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