› 3rwp

X-ray diffraction
1.92Å resolution

Discovery of a Novel, Potent and Selective Inhibitor of 3-Phosphoinositide Dependent Kinase (PDK1)

Released:
DOI: 10.2210/pdb3rwp/pdb
PDB entry 3rwp coloured by chain, front view.
PDB entry 3rwp coloured by chain, side view.
PDB entry 3rwp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of novel, potent, and selective inhibitors of 3-phosphoinositide-dependent kinase (PDK1).
Murphy ST, Alton G, Bailey S, Baxi SM, Burke BJ, Chappie TA, Ermolieff J, Ferre R, Greasley S, Hickey M, Humphrey J, Kablaoui N, Kath J, Kazmirski S, Kraus M, Kupchinsky S, Li J, Lingardo L, Marx MA, Richter D, Tanis SP, Tran K, Vernier W, Xie Z, Yin MJ, Yu XH
J Med Chem 54 8490-500 (2011)
PMID: 22040023

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

Assemblies composition:
monomeric (preferred)
homo dimer
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: 311 amino acids
Theoretical weight: 35.61 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 GOL 4 x GOL
Ligand SO4 6 x SO4
Ligand ABQ 1 x ABQ
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P3221
Unit cell:
a: 122.982Å b: 122.982Å c: 47.505Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.174 0.172 0.213
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Recent syntheses of PI3K/Akt/mTOR signaling pathway inhibitors.
Welker et al. (2013)
4 more

3 mentions without citation

Design, Synthesis and Biological Activity Evaluation of S-Substituted 1H-5-Mercapto-1,2,4-Triazole Derivatives as Antiproliferative Agents in Colorectal Cancer.
Mioc et al. (2018)
2 more