Fluorine in PDB 4xe0: Idelalisib Bound to the P110 Subunit of PI3K Delta

All present enzymatic activity of Idelalisib Bound to the P110 Subunit of PI3K Delta:
2.7.1.153;

The structure of Idelalisib Bound to the P110 Subunit of PI3K Delta, PDB code: 4xe0 was solved by J.R.Somoza, A.Villasenor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.18 / 2.43
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	142.049, 64.590, 115.960, 90.00, 103.09, 90.00
R / Rfree (%)	21.3 / 28.9

The binding sites of Fluorine atom in the Idelalisib Bound to the P110 Subunit of PI3K Delta (pdb code 4xe0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Idelalisib Bound to the P110 Subunit of PI3K Delta, PDB code: 4xe0:

Fluorine binding site 1 out of 1 in the Idelalisib Bound to the P110 Subunit of PI3K Delta


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Idelalisib Bound to the P110 Subunit of PI3K Delta within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:26.3 occ:1.00 F07 A:40L1101 0.0 26.3 1.0 C06 A:40L1101 1.3 28.3 1.0 C01 A:40L1101 2.4 24.0 1.0 C05 A:40L1101 2.4 31.5 1.0 O10 A:40L1101 2.6 29.9 1.0 C09 A:40L1101 2.8 27.0 1.0 C04 A:40L1101 3.6 25.9 1.0 C02 A:40L1101 3.6 26.5 1.0 CB A:TRP760 3.7 20.9 1.0 CE3 A:TRP760 3.7 26.6 1.0 N A:MET752 3.7 28.4 1.0 C A:PHE751 3.7 24.9 1.0 O A:PHE751 4.0 28.6 1.0 C03 A:40L1101 4.1 26.4 1.0 CB A:MET752 4.1 31.0 1.0 CA A:MET752 4.1 35.7 1.0 CD2 A:TRP760 4.2 25.8 1.0 CG2 A:THR750 4.2 21.4 1.0 CG A:TRP760 4.2 23.3 1.0 N11 A:40L1101 4.2 26.9 1.0 CA A:PHE751 4.3 22.5 1.0 N A:PHE751 4.4 23.2 1.0 CZ3 A:TRP760 4.6 27.0 1.0 N08 A:40L1101 4.8 24.1 1.0 CE A:MET752 4.8 32.7 1.0 C A:THR750 4.9 21.5 1.0 CA A:TRP760 4.9 18.6 1.0 O A:PRO758 5.0 21.8 1.0 OG1 A:THR750 5.0 24.9 1.0 C18 A:40L1101 5.0 24.4 1.0

J.R.Somoza, D.Koditek, A.G.Villasenor, N.Novikov, M.H.Wong, A.Liclican, W.Xing, L.Lagpacan, R.Wang, B.E.Schultz, G.A.Papalia, D.Samuel, L.Lad, M.E.Mcgrath. Structural, Biochemical and Biophysical Characterization of Idelalisib Binding to Phosphoinositide 3-Kinase Delta. J.Biol.Chem. 2015.
ISSN: ESSN 1083-351X
PubMed: 25631052
DOI: 10.1074/JBC.M114.634683