› 3orz

X-ray diffraction
2Å resolution

PDK1 mutant bound to allosteric disulfide fragment activator 2A2

Released:
DOI: 10.2210/pdb3orz/pdb
PDB entry 3orz coloured by chain, front view.
PDB entry 3orz coloured by chain, side view.
PDB entry 3orz coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Turning a protein kinase on or off from a single allosteric site via disulfide trapping.
Sadowsky JD, Burlingame MA, Wolan DW, McClendon CL, Jacobson MP, Wells JA
Proc Natl Acad Sci U S A 108 6056-61 (2011)
PMID: 21430264

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 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 316 amino acids
Theoretical weight: 36.18 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 2A2 4 x 2A2
Ligand BI4 4 x BI4
1 modified residue:
Ligand SEP 4 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: C2
Unit cell:
a: 243.134Å b: 116.124Å c: 37.702Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.22 0.218 0.265
Expression system: Spodoptera frugiperda

Quick links

Citations

31 review citations

Small-molecule inhibitors of protein-protein interactions: progressing toward the reality.
Arkin et al. (2014)
30 more

4 mentions without citation

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