› 3orx

X-ray diffraction
2.2Å resolution

PDK1 mutant bound to allosteric disulfide fragment inhibitor 1F8

Released:
DOI: 10.2210/pdb3orx/pdb
PDB entry 3orx coloured by chain, front view.
PDB entry 3orx coloured by chain, side view.
PDB entry 3orx 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, E, F, G, H
Molecule details ›
Chains: A, B, C, D, E, F, G, H
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 1F8 8 x 1F8
Ligand CL 4 x CL
1 modified residue:
Ligand SEP 8 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 8.3.1
Spacegroup: P1
Unit cell:
a: 40.289Å b: 115.87Å c: 145.718Å
α: 91.76° β: 89.99° γ: 95.41°
R-values:
R R work R free
0.209 0.208 0.243
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