› 5itd

X-ray diffraction
3.02Å resolution

Crystal structure of PI3K alpha with PI3K delta inhibitor

Released:
DOI: 10.2210/pdb5itd/pdb
PDB entry 5itd coloured by chain, front view.
PDB entry 5itd coloured by chain, side view.
PDB entry 5itd coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.
Hoegenauer K, Soldermann N, Stauffer F, Furet P, Graveleau N, Smith AB, Hebach C, Hollingworth GJ, Lewis I, Gutmann S, Rummel G, Knapp M, Wolf RM, Blanz J, Feifel R, Burkhart C, Zécri F
ACS Med Chem Lett 7 762-7 (2016)
PMID: 27563400

Function and Biology Details

Reactions catalysed: 
ATP + 1-phosphatidyl-1D-myo-inositol = ADP + 1-phosphatidyl-1D-myo-inositol 3-phosphate
ATP + 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate = ADP + 1-phosphatidyl-1D-myo-inositol 3,4,5-trisphosphate
ATP + a protein = ADP + a phosphoprotein
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151133 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Chain: A
Molecule details ›
Chain: A
Length: 1074 amino acids
Theoretical weight: 125.29 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: P42336 (Residues: 1-1068; Coverage: 100%)
Gene name: PIK3CA
Sequence domains:
Phosphatidylinositol 3-kinase regulatory subunit alpha Chain: B
Molecule details ›
Chain: B
Length: 323 amino acids
Theoretical weight: 38.74 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: P27986 (Residues: 306-617; Coverage: 43%)
Gene names: GRB1, PIK3R1
Sequence domains:
Structure domains: Helix Hairpins

Ligands and Environments

1 bound ligand:
Ligand 6CY 1 x 6CY
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 104.645Å b: 107.352Å c: 134.502Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.196 0.193 0.253
Expression system: unidentified baculovirus

Quick links

Citations

8 citation in other articles

Discovery of novel pyrrolidineoxy-substituted heteroaromatics as potent and selective PI3K delta inhibitors with improved physicochemical properties.
Hoegenauer et al. (2016)
7 more

12 mentions without citation

Structural Determinants of Isoform Selectivity in PI3K Inhibitors.
Miller et al. (2019)
11 more