Fluorine in PDB 8twy: Structure of PIK3CA with Covalent Inhibitor ALO26

The structure of Structure of PIK3CA with Covalent Inhibitor ALO26, PDB code: 8twy was solved by J.E.Burke, I.Barlow-Busch, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.70 / 2.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.13, 135.41, 143.71, 90, 90, 90
R / Rfree (%)	22.5 / 26.1

The binding sites of Fluorine atom in the Structure of PIK3CA with Covalent Inhibitor ALO26 (pdb code 8twy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of PIK3CA with Covalent Inhibitor ALO26, PDB code: 8twy:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of PIK3CA with Covalent Inhibitor ALO26


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of PIK3CA with Covalent Inhibitor ALO26 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:102.3 occ:1.00 F06 A:RNX1101 0.0 102.3 1.0 C05 A:RNX1101 1.4 99.7 1.0 H051 A:RNX1101 1.9 119.6 1.0 F07 A:RNX1101 2.2 116.7 1.0 C04 A:RNX1101 2.5 92.4 1.0 NZ A:LYS802 2.7 95.4 1.0 CE A:LYS802 2.7 101.0 1.0 N03 A:RNX1101 3.0 93.9 1.0 CG A:PRO778 3.5 99.3 1.0 C10 A:RNX1101 3.7 90.6 1.0 CB A:PRO778 3.9 88.8 1.0 N12 A:RNX1101 4.0 88.2 1.0 CD A:LYS802 4.2 104.4 1.0 C11 A:RNX1101 4.2 94.3 1.0 CE A:MET772 4.2 67.5 1.0 C02 A:RNX1101 4.3 92.3 1.0 SD A:MET772 4.4 98.8 1.0 CG2 A:ILE800 4.4 69.4 1.0 H152 A:RNX1101 4.8 122.5 1.0 CD A:PRO778 4.8 98.6 1.0 C09 A:RNX1101 4.9 97.0 1.0 CB A:LYS802 4.9 80.8 1.0 C13 A:RNX1101 4.9 95.6 1.0 CD1 A:ILE848 5.0 78.8 1.0 CB A:ALA775 5.0 104.8 1.0

Fluorine binding site 2 out of 2 in the Structure of PIK3CA with Covalent Inhibitor ALO26


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of PIK3CA with Covalent Inhibitor ALO26 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:116.7 occ:1.00 F07 A:RNX1101 0.0 116.7 1.0 C05 A:RNX1101 1.4 99.7 1.0 H051 A:RNX1101 2.0 119.6 1.0 F06 A:RNX1101 2.2 102.3 1.0 C04 A:RNX1101 2.4 92.4 1.0 N12 A:RNX1101 2.6 88.2 1.0 H152 A:RNX1101 2.7 122.5 1.0 C10 A:RNX1101 3.1 90.6 1.0 N03 A:RNX1101 3.2 93.9 1.0 C11 A:RNX1101 3.3 94.3 1.0 C15 A:RNX1101 3.6 102.1 1.0 C13 A:RNX1101 3.6 95.6 1.0 N14 A:RNX1101 3.8 106.8 1.0 NZ A:LYS802 3.9 95.4 1.0 H162 A:RNX1101 4.2 139.7 1.0 H151 A:RNX1101 4.2 122.5 1.0 OD2 A:ASP933 4.4 109.6 1.0 CE A:MET772 4.4 67.5 1.0 C02 A:RNX1101 4.4 92.3 1.0 C09 A:RNX1101 4.4 97.0 1.0 C16 A:RNX1101 4.4 116.3 1.0 N44 A:RNX1101 4.5 93.6 1.0 CE A:LYS802 4.6 101.0 1.0 H161 A:RNX1101 4.7 139.7 1.0 N35 A:RNX1101 4.8 84.5 1.0 N08 A:RNX1101 4.8 94.0 1.0

J.E.Burke, I.Barlow-Busch. Structure of PIK3CA with Covalent Inhibitor ALO26 To Be Published.