› 5is5

X-ray diffraction
2.85Å resolution

Discovery and Pharmacological Characterization of Novel Quinazoline-based PI3K delta-selective Inhibitors

Released:
DOI: 10.2210/pdb5is5/pdb
PDB entry 5is5 coloured by chain, front view.
PDB entry 5is5 coloured by chain, side view.
PDB entry 5is5 coloured by chain, top view.
Source organism: Mus musculus
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
Biochemical function:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-128718 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Chain: A
Molecule details ›
Chain: A
Length: 1044 amino acids
Theoretical weight: 120 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O35904 (Residues: 1-507, 508-1043; Coverage: 100%)
Gene name: Pik3cd
Sequence domains:
Structure domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: C2
Unit cell:
a: 141.46Å b: 64.32Å c: 116.64Å
α: 90° β: 103.2° γ: 90°
R-values:
R R work R free
0.229 0.229 0.271
Expression system: Spodoptera frugiperda

Quick links

Citations

10 citation in other articles

Antiproliferative and Carbonic Anhydrase II Inhibitory Potential of Chemical Constituents from Lycium shawii and Aloe vera: Evidence from In Silico Target Fishing and In Vitro Testing.
Ur Rehman et al. (2020)
9 more

4 mentions without citation

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