Fluorine in PDB 7pg6: Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719

All present enzymatic activity of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719:
2.7.1.137; 2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719, PDB code: 7pg6 was solved by G.Gong, N.Pinotsis, R.L.Williams, B.Vanhaesebroeck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.04 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	104.87, 105.19, 135.74, 90, 90, 90
R / Rfree (%)	18.7 / 24

The structure of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719 (pdb code 7pg6). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719, PDB code: 7pg6:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:81.4 occ:1.00 F2 A:1LT1101 0.0 81.4 1.0 C18 A:1LT1101 1.3 61.3 1.0 F1 A:1LT1101 2.2 56.8 1.0 F A:1LT1101 2.2 68.2 1.0 C15 A:1LT1101 2.3 49.8 1.0 C17 A:1LT1101 2.8 42.2 1.0 C16 A:1LT1101 2.8 46.9 1.0 C13 A:1LT1101 3.6 46.1 1.0 CE A:LYS802 3.7 60.2 1.0 CD A:LYS802 3.7 60.0 1.0 CG A:PRO778 3.9 40.1 1.0 NZ A:LYS802 3.9 65.9 1.0 N4 A:1LT1101 4.2 50.2 1.0 OG A:SER774 4.4 81.4 1.0 CB A:PRO778 4.4 43.2 1.0 CB A:SER774 4.6 82.0 1.0 CG A:LYS802 4.6 50.9 1.0 C14 A:1LT1101 4.6 41.1 1.0 CG2 A:ILE800 4.9 32.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:68.2 occ:1.00 F A:1LT1101 0.0 68.2 1.0 C18 A:1LT1101 1.3 61.3 1.0 F2 A:1LT1101 2.2 81.4 1.0 F1 A:1LT1101 2.2 56.8 1.0 C15 A:1LT1101 2.3 49.8 1.0 N4 A:1LT1101 2.7 50.2 1.0 C17 A:1LT1101 2.8 42.2 1.0 C13 A:1LT1101 2.8 46.1 1.0 NZ A:LYS802 3.2 65.9 1.0 CD1 A:ILE848 3.4 51.2 1.0 CD A:LYS802 3.6 60.0 1.0 CE A:LYS802 3.7 60.2 1.0 C16 A:1LT1101 3.7 46.9 1.0 C12 A:1LT1101 3.8 40.6 1.0 C14 A:1LT1101 4.0 41.1 1.0 CG1 A:ILE848 4.8 53.0 1.0 C11 A:1LT1101 4.9 36.1 1.0 CG A:LYS802 4.9 50.9 1.0 C10 A:1LT1101 4.9 42.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp- BYL719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:56.8 occ:1.00 F1 A:1LT1101 0.0 56.8 1.0 C18 A:1LT1101 1.4 61.3 1.0 F2 A:1LT1101 2.2 81.4 1.0 F A:1LT1101 2.2 68.2 1.0 C15 A:1LT1101 2.4 49.8 1.0 C16 A:1LT1101 2.9 46.9 1.0 C13 A:1LT1101 2.9 46.1 1.0 CG2 A:ILE800 3.2 32.4 1.0 C14 A:1LT1101 3.5 41.1 1.0 N4 A:1LT1101 3.6 50.2 1.0 C17 A:1LT1101 3.7 42.2 1.0 CD1 A:ILE848 3.7 51.2 1.0 CD1 A:ILE800 3.8 51.6 1.0 CB A:ILE800 4.1 52.9 1.0 CD A:LYS802 4.1 60.0 1.0 CG1 A:ILE800 4.4 53.1 1.0 C10 A:1LT1101 4.6 42.8 1.0 C12 A:1LT1101 4.6 40.6 1.0 CB A:PRO778 4.6 43.2 1.0 SD A:MET772 4.7 59.0 1.0 CE A:LYS802 4.7 60.2 1.0 CE A:MET772 4.7 42.9 1.0 CG A:PRO778 4.8 40.1 1.0 CG1 A:ILE848 4.8 53.0 1.0 NZ A:LYS802 4.8 65.9 1.0 CB A:ILE848 4.9 48.9 1.0 CG A:LYS802 4.9 50.9 1.0

G.Gong, N.Pinotsis, R.L.Williams, B.Vanhaesebroeck. Crystal Structure of PI3KALPHA in Complex with the Inhibitor Nvp-BYL719 (to Be Published) To Be Published.