› 4a4o

X-ray diffraction
2.7Å resolution

CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH A 2-(2-AMINO- PYRIMIDIN-4-YL)-1,5,6,7-TETRAHYDRO-PYRROLOPYRIDIN-4-ONE INHIBITOR

Released:
DOI: 10.2210/pdb4a4o/pdb
PDB entry 4a4o coloured by chain, front view.
PDB entry 4a4o coloured by chain, side view.
PDB entry 4a4o coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
5-(2-amino-pyrimidin-4-yl)-1H-pyrrole and 2-(2-amino-pyrimidin-4-yl)-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one derivatives as new classes of selective and orally available Polo-like kinase 1 inhibitors.
Caruso M, Valsasina B, Ballinari D, Bertrand J, Brasca MG, Caldarelli M, Cappella P, Fiorentini F, Gianellini LM, Scolaro A, Beria I
Bioorg Med Chem Lett 22 96-101 (2012)
PMID: 22154349

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-156787 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Serine/threonine-protein kinase PLK1 Chain: A
Molecule details ›
Chain: A
Length: 311 amino acids
Theoretical weight: 35.65 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P53350 (Residues: 36-345; Coverage: 51%)
Gene names: PLK, PLK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand ZN 1 x ZN
Ligand TLA 1 x TLA
Ligand 664 1 x 664
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID29
Spacegroup: P3221
Unit cell:
a: 66.546Å b: 66.546Å c: 154.248Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.23 0.227 0.282
Expression system: Spodoptera frugiperda

Quick links

Citations

5 citation in other articles

Ammonium Acetate-Promoted One-Pot Tandem Aldol Condensation/Aza-Addition Reactions: Synthesis of 2,3,6,7-Tetrahydro-1H-pyrrolo[3,2-c]pyridin-4(5H)-ones.
Zhang et al. (2017)
4 more