› 2xck

X-ray diffraction
2.3Å resolution

Crystal structure of PDK1 in complex with a pyrazoloquinazoline inhibitor

Released:
DOI: 10.2210/pdb2xck/pdb
PDB entry 2xck coloured by chain, front view.
PDB entry 2xck coloured by chain, side view.
PDB entry 2xck coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Structure-based optimization of potent PDK1 inhibitors.
Angiolini M, Banfi P, Casale E, Casuscelli F, Fiorelli C, Saccardo MB, Silvagni M, Zuccotto F
Bioorg Med Chem Lett 20 4095-9 (2010)
PMID: 20621725

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-127515 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
3-phosphoinositide-dependent protein kinase 1 Chain: A
Molecule details ›
Chain: A
Length: 309 amino acids
Theoretical weight: 35.43 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O15530 (Residues: 51-359; Coverage: 56%)
Gene names: PDK1, PDPK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

3 bound ligands:
Ligand MH4 1 x MH4
Ligand GOL 4 x GOL
Ligand SO4 3 x SO4
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID14-1
Spacegroup: P3221
Unit cell:
a: 123.115Å b: 123.115Å c: 47.24Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.195 0.193 0.24
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

The chemical diversity and structure-based discovery of allosteric modulators for the PIF-pocket of protein kinase PDK1.
Xu et al. (2019)
3 other articles

2 mentions without citation

Inhibition of HIV-1 Tat-mediated transcription by a coumarin derivative, BPRHIV001, through the Akt pathway.
Lin et al. (2011)
1 more