› 3rcj

X-ray diffraction
1.7Å resolution

Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling TMS-deprotection CuAAC sequence

Released:
DOI: 10.2210/pdb3rcj/pdb
PDB entry 3rcj coloured by chain, front view.
PDB entry 3rcj coloured by chain, side view.
PDB entry 3rcj coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling-TMS-deprotection-CuAAC sequence.
Merkul E, Klukas F, Dorsch D, Grädler U, Greiner HE, Müller TJ
Org Biomol Chem 9 5129-36 (2011)
PMID: 21625704

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: 311 amino acids
Theoretical weight: 35.39 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O15530 (Residues: 50-359; Coverage: 56%)
Gene names: PDK1, PDPK1
Sequence domains: Protein kinase domain
Structure domains:

Ligands and Environments

1 bound ligand:
Ligand 3RC 1 x 3RC
1 modified residue:
Ligand SEP 1 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2
Unit cell:
a: 148.87Å b: 44.39Å c: 47.1Å
α: 90° β: 101.01° γ: 90°
R-values:
R R work R free
0.217 0.217 0.198
Expression system: Spodoptera frugiperda

Quick links

Citations

1 review citation

PDK1 inhibitors.
Barile et al. (2012)
10 other articles

6 mentions without citation

The azaindole framework in the design of kinase inhibitors.
Mérour et al. (2014)
5 more