› 5l72

X-ray diffraction
3.06Å resolution

PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide

Released:
DOI: 10.2210/pdb5l72/pdb
PDB entry 5l72 coloured by chain, front view.
PDB entry 5l72 coloured by chain, side view.
PDB entry 5l72 coloured by chain, top view.
Source organism: Mus musculus
Primary publication:
Evolution of a Novel, Orally Bioavailable Series of PI3Kδ Inhibitors from an Inhaled Lead for the Treatment of Respiratory Disease.
Amour A, Barton N, Cooper AW, Inglis G, Jamieson C, Luscombe CN, Morrell J, Peace S, Perez D, Rowland P, Tame CJ, Uddin S, Vitulli G, Wellaway N
J Med Chem 59 7239-51 (2016)
PMID: 27429068

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: 940 amino acids
Theoretical weight: 107.82 KDa
Source organism: Mus musculus
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O35904 (Residues: 106-507, 509-1043; Coverage: 90%)
Gene name: Pik3cd
Sequence domains:

Ligands and Environments

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

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE ID23-1
Spacegroup: C2
Unit cell:
a: 141.4Å b: 64.36Å c: 115.83Å
α: 90° β: 102.88° γ: 90°
R-values:
R R work R free
0.178 0.172 0.277
Expression system: Spodoptera frugiperda

Quick links

Citations

3 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)
2 more