› 4q9z

X-ray diffraction
2.6Å resolution

Human Protein Kinase C Theta in Complex with Compound35 ((1R)-9-(AZETIDIN-3-YLAMINO)-1,8-DIMETHYL-3,5-DIHYDRO[1,2,4]TRIAZINO[3,4-C][1,4]BENZOXAZIN-2(1H)-ONE)

Released:
DOI: 10.2210/pdb4q9z/pdb
PDB entry 4q9z coloured by chain, front view.
PDB entry 4q9z coloured by chain, side view.
PDB entry 4q9z coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of selective and orally bioavailable protein kinase Cθ (PKCθ) inhibitors from a fragment hit.
George DM, Breinlinger EC, Friedman M, Zhang Y, Wang J, Argiriadi M, Bansal-Pakala P, Barth M, Duignan DB, Honore P, Lang Q, Mittelstadt S, Potin D, Rundell L, Edmunds JJ
J Med Chem 58 222-36 (2015)
PMID: 25000588

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:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-170068 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Protein kinase C theta type Chains: A, B
Molecule details ›
Chains: A, B
Length: 334 amino acids
Theoretical weight: 39.6 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: Q04759 (Residues: 374-706; Coverage: 47%)
Gene names: PRKCQ, PRKCT
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand PZW 2 x PZW
Ligand NA 1 x NA
1 modified residue:
Ligand SEP 4 x SEP

Experiments and Validation Details

Entry percentile scores
X-ray source: SOLEIL BEAMLINE PROXIMA 1
Spacegroup: P212121
Unit cell:
a: 76.954Å b: 78.575Å c: 146.966Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.22 0.219 0.256
Expression system: Spodoptera frugiperda

Quick links

Citations

3 review citations

Applications of Palladium-Catalyzed C-N Cross-Coupling Reactions.
Ruiz-Castillo et al. (2016)
2 more