› 4j52

X-ray diffraction
2.3Å resolution

Crystal structure of PLK1 in complex with a pyrimidodiazepinone inhibitor

Released:
DOI: 10.2210/pdb4j52/pdb
PDB entry 4j52 coloured by chain, front view.
PDB entry 4j52 coloured by chain, side view.
PDB entry 4j52 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of TAK-960: an orally available small molecule inhibitor of polo-like kinase 1 (PLK1).
Nie Z, Feher V, Natala S, McBride C, Kiryanov A, Jones B, Lam B, Liu Y, Kaldor S, Stafford J, Hikami K, Uchiyama N, Kawamoto T, Hikichi Y, Matsumoto S, Amano N, Zhang L, Hosfield D, Skene R, Zou H, Cao X, Ichikawa T
Bioorg Med Chem Lett 23 3662-6 (2013)
PMID: 23664874

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)
Assembly name:
PDBe Complex ID:
PDB-CPX-156752 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PLK1 Chain: A
Molecule details ›
Chain: A
Length: 293 amino acids
Theoretical weight: 33.75 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P53350 (Residues: 38-330; Coverage: 49%)
Gene names: PLK, PLK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand 1J3 1 x 1J3
Ligand ZN 1 x ZN
Ligand ACT 1 x ACT
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.3
Spacegroup: P3221
Unit cell:
a: 66.873Å b: 66.873Å c: 152.49Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.198 0.195 0.242
Expression system: Spodoptera frugiperda

Quick links

Citations

9 review citations

Plk1 Inhibitors in Cancer Therapy: From Laboratory to Clinics.
Gutteridge et al. (2016)
8 more

3 mentions without citation

Survey of phosphorylation near drug binding sites in the Protein Data Bank (PDB) and their effects.
Smith et al. (2015)
2 more