› 3nyv

X-ray diffraction
1.88Å resolution

Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with non-specific inhibitor WHI-P180

Released:
DOI: 10.2210/pdb3nyv/pdb
PDB entry 3nyv coloured by chain, front view.
PDB entry 3nyv coloured by chain, side view.
PDB entry 3nyv coloured by chain, top view.
Source organism: Toxoplasma gondii
Primary publication:
Binding modes of non-specific inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) from T. gondii and C. parvum
Larson ET, Ojo KK, Kim JE, Verlinde CLMJ, Buckner FS, Hol WGJ, Merritt EA, Van Voorhis WC
To be published

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: 55.98 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 DTQ 1 x DTQ
1 modified residue:
Ligand MSE 16 x MSE

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRL BEAMLINE BL9-2
Spacegroup: P21
Unit cell:
a: 48.272Å b: 72.297Å c: 67.174Å
α: 90° β: 103.61° γ: 90°
R-values:
R R work R free
0.175 0.173 0.222
Expression system: Escherichia coli BL21(DE3)

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