› 3otu

X-ray diffraction
2.1Å resolution

PDK1 mutant bound to allosteric disulfide fragment activator JS30

Released:
DOI: 10.2210/pdb3otu/pdb
PDB entry 3otu coloured by chain, front view.
PDB entry 3otu coloured by chain, side view.
PDB entry 3otu 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 Chain: A
Molecule details ›
Chain: A
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

4 bound ligands:
Ligand J30 1 x J30
Ligand BI4 1 x BI4
Ligand SO4 8 x SO4
Ligand CL 2 x CL
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P21
Unit cell:
a: 44.296Å b: 69.029Å c: 46.928Å
α: 90° β: 104.71° γ: 90°
R-values:
R R work R free
0.197 0.194 0.24
Expression system: Spodoptera frugiperda

Quick links

Citations

30 review citations

Allostery in disease and in drug discovery.
Nussinov et al. (2013)
29 more

7 mentions without citation

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