› 5ho7

X-ray diffraction
3Å resolution

DISCOVERY OF NOVEL 7-AZAINDOLES AS PDK1 INHIBITORS

Released:
DOI: 10.2210/pdb5ho7/pdb
PDB entry 5ho7 coloured by chain, front view.
PDB entry 5ho7 coloured by chain, side view.
PDB entry 5ho7 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel 7-azaindoles as PDK1 inhibitors.
Wucherer-Plietker M, Merkul E, Müller TJJ, Esdar C, Knöchel T, Heinrich T, Buchstaller HP, Greiner H, Dorsch D, Finsinger D, Calderini M, Bruge D, Grädler U
Bioorg Med Chem Lett 26 3073-3080 (2016)
PMID: 27217002

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-127511 (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

2 bound ligands:
Ligand 63L 1 x 63L
Ligand SO4 1 x SO4
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06DA
Spacegroup: P3221
Unit cell:
a: 124.05Å b: 124.05Å c: 47.22Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.175 0.173 0.233
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

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