› 3upx

X-ray diffraction
2.27Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1300

Released:
DOI: 10.2210/pdb3upx/pdb
PDB 3upx coloured by chain and viewed from the front.
PDB 3upx coloured by chain and viewed from the side.
PDB 3upx coloured by chain and viewed from the top.
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:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (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
UniProt:
  • Canonical: Q9BJF5 (Residues: 30-507; Coverage: 94%)
Gene name: CDPK1
Sequence domains:
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand B6A 1 x B6A
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 48.29Å b: 72.93Å c: 66.92Å
α: 90° β: 101.02° γ: 90°
R-values:
R R work R free
0.208 0.204 0.264
Expression system: Escherichia coli

Quick links

Citations

13 review citations

CDPKs: The critical decoders of calcium signal at various stages of malaria parasite development.
Sharma et al. (2021)
12 more

2 mentions without citation

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