Fluorine in PDB 6dgt: Selective PI3K Beta Inhibitor Bound to PI3K Delta

All present enzymatic activity of Selective PI3K Beta Inhibitor Bound to PI3K Delta:
2.7.1.153;

The structure of Selective PI3K Beta Inhibitor Bound to PI3K Delta, PDB code: 6dgt was solved by J.Somoza, A.Villasenor, M.Mcgrath, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.06 / 2.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	63.517, 143.502, 221.256, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 31.8

The binding sites of Fluorine atom in the Selective PI3K Beta Inhibitor Bound to PI3K Delta (pdb code 6dgt). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Selective PI3K Beta Inhibitor Bound to PI3K Delta, PDB code: 6dgt:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Selective PI3K Beta Inhibitor Bound to PI3K Delta


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Selective PI3K Beta Inhibitor Bound to PI3K Delta within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:57.4 occ:1.00 F20 A:GFJ1101 0.0 57.4 1.0 C19 A:GFJ1101 1.3 50.8 1.0 C02 A:GFJ1101 2.3 50.2 1.0 C03 A:GFJ1101 2.4 52.5 1.0 N10 A:GFJ1101 2.6 54.4 1.0 C11 A:GFJ1101 2.8 57.1 1.0 C06 A:GFJ1101 2.9 53.9 1.0 C14 A:GFJ1101 3.0 53.6 1.0 CG2 A:ILE777 3.2 45.3 1.0 N12 A:GFJ1101 3.3 60.3 1.0 C13 A:GFJ1101 3.3 50.9 1.0 C22 A:GFJ1101 3.5 48.6 1.0 CD1 A:ILE777 3.5 51.0 1.0 C01 A:GFJ1101 3.5 52.8 1.0 C04 A:GFJ1101 3.6 49.5 1.0 CB A:PRO758 3.7 47.2 1.0 C18 A:GFJ1101 3.7 48.7 1.0 CG A:PRO758 3.8 50.4 1.0 CG1 A:ILE777 3.9 50.2 1.0 C05 A:GFJ1101 4.0 50.8 1.0 NZ A:LYS779 4.2 55.5 1.0 CB A:ILE777 4.2 46.9 1.0 C07 A:GFJ1101 4.3 51.7 1.0 C15 A:GFJ1101 4.3 53.3 1.0 CE A:LYS779 4.4 51.3 1.0 CD A:LYS779 4.6 45.7 1.0 C17 A:GFJ1101 4.6 52.9 1.0 N09 A:GFJ1101 4.7 49.8 1.0 CG A:LYS779 4.8 43.0 1.0 C16 A:GFJ1101 4.8 54.6 1.0 C08 A:GFJ1101 4.9 50.3 1.0 CA A:PRO758 5.0 51.4 1.0

Fluorine binding site 2 out of 3 in the Selective PI3K Beta Inhibitor Bound to PI3K Delta


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Selective PI3K Beta Inhibitor Bound to PI3K Delta within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:49.1 occ:1.00 F21 A:GFJ1101 0.0 49.1 1.0 C05 A:GFJ1101 1.4 50.8 1.0 C01 A:GFJ1101 2.3 52.8 1.0 C04 A:GFJ1101 2.4 49.5 1.0 N09 A:GFJ1101 2.8 49.8 1.0 N A:MET752 3.4 54.1 1.0 C A:PHE751 3.5 48.7 1.0 C02 A:GFJ1101 3.6 50.2 1.0 C03 A:GFJ1101 3.6 52.5 1.0 CA A:PHE751 3.9 51.5 1.0 CG2 A:THR750 3.9 38.7 1.0 CB A:TRP760 3.9 45.0 1.0 CA A:MET752 4.0 57.9 1.0 O A:PHE751 4.0 51.5 1.0 N A:PHE751 4.0 51.2 1.0 C19 A:GFJ1101 4.0 50.8 1.0 C08 A:GFJ1101 4.2 50.3 1.0 CE3 A:TRP760 4.3 49.4 1.0 CB A:MET752 4.3 58.5 1.0 O A:HOH1243 4.4 40.5 1.0 CG A:TRP760 4.6 52.3 1.0 C A:THR750 4.6 49.9 1.0 CD2 A:TRP760 4.6 46.6 1.0 O A:PRO758 4.6 49.2 1.0 SD A:MET752 4.7 86.6 1.0 C06 A:GFJ1101 4.8 53.9 1.0 N A:TRP760 4.9 50.8 1.0 O A:THR750 4.9 45.9 1.0 CA A:TRP760 5.0 41.3 1.0

Fluorine binding site 3 out of 3 in the Selective PI3K Beta Inhibitor Bound to PI3K Delta


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Selective PI3K Beta Inhibitor Bound to PI3K Delta within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:57.6 occ:1.00 F34 A:GFJ1101 0.0 57.6 1.0 C29 A:GFJ1101 1.3 52.6 1.0 C30 A:GFJ1101 2.3 52.1 1.0 C23 A:GFJ1101 2.3 49.2 1.0 N35 A:GFJ1101 2.6 54.1 1.0 C18 A:GFJ1101 2.7 48.7 1.0 C17 A:GFJ1101 2.8 52.9 1.0 SD A:MET900 3.5 60.0 1.0 N31 A:GFJ1101 3.5 54.1 1.0 C33 A:GFJ1101 3.6 47.8 1.0 C14 A:GFJ1101 4.0 53.6 1.0 C32 A:GFJ1101 4.0 49.8 1.0 CE A:MET900 4.0 52.9 1.0 C16 A:GFJ1101 4.1 54.6 1.0 CZ3 A:TRP760 4.2 54.3 1.0 O A:HOH1222 4.3 53.2 1.0 CH2 A:TRP760 4.4 51.6 1.0 CD1 A:ILE777 4.5 51.0 1.0 CD1 A:ILE910 4.5 38.8 1.0 C07 A:GFJ1101 4.8 51.7 1.0 N10 A:GFJ1101 4.8 54.4 1.0 C06 A:GFJ1101 4.8 53.9 1.0 CG2 A:ILE910 4.9 48.5 1.0

J.Chandrasekhar, R.Dick, J.Van Veldhuizen, D.Koditek, E.I.Lepist, M.E.Mcgrath, L.Patel, G.Phillips, K.Sedillo, J.R.Somoza, J.Therrien, N.A.Till, J.Treiberg, A.G.Villasenor, Y.Zherebina, S.Perreault. Atropisomerism By Design: Discovery of A Selective and Stable Phosphoinositide 3-Kinase (PI3K) Beta Inhibitor. J. Med. Chem. V. 61 6858 2018.
ISSN: ISSN 1520-4804
PubMed: 30015489
DOI: 10.1021/ACS.JMEDCHEM.8B00797