Fluorine in PDB 7r9v: Structure of PIK3CA with Covalent Inhibitor 19

All present enzymatic activity of Structure of PIK3CA with Covalent Inhibitor 19:
2.7.1.153; 2.7.11.1;

The structure of Structure of PIK3CA with Covalent Inhibitor 19, PDB code: 7r9v was solved by J.E.Burke, J.A.Mcphail, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.26 / 2.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.06, 134.62, 144.58, 90, 90, 90
R / Rfree (%)	25.3 / 29.2

The binding sites of Fluorine atom in the Structure of PIK3CA with Covalent Inhibitor 19 (pdb code 7r9v). 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 19, PDB code: 7r9v:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of PIK3CA with Covalent Inhibitor 19


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 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:113.3 occ:1.00 F06 A:2Q71101 0.0 113.3 1.0 C05 A:2Q71101 1.4 100.2 1.0 H051 A:2Q71101 1.9 120.3 1.0 F07 A:2Q71101 2.2 99.6 1.0 NZ A:LYS802 2.3 161.5 1.0 C04 A:2Q71101 2.4 106.6 1.0 N03 A:2Q71101 2.6 124.4 1.0 CD A:LYS802 3.1 111.4 1.0 CE A:LYS802 3.2 128.2 1.0 C10 A:2Q71101 3.7 98.3 1.0 CG A:PRO778 3.9 117.9 1.0 C02 A:2Q71101 3.9 117.6 1.0 N12 A:2Q71101 4.2 93.6 1.0 C11 A:2Q71101 4.4 106.6 1.0 CB A:PRO778 4.4 96.8 1.0 CG A:LYS802 4.6 114.9 1.0 OD2 A:ASP805 4.6 140.6 1.0 H012 A:2Q71101 4.7 124.0 1.0 O A:ALA775 4.7 198.4 1.0 CB A:ALA775 4.7 194.3 1.0 C09 A:2Q71101 4.7 99.7 1.0 N01 A:2Q71101 4.8 103.3 1.0 OD2 A:ASP933 4.8 128.7 1.0 N08 A:2Q71101 4.8 115.3 1.0 H351 A:2Q71101 4.9 142.3 1.0

Fluorine binding site 2 out of 2 in the Structure of PIK3CA with Covalent Inhibitor 19


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 19 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:99.6 occ:1.00 F07 A:2Q71101 0.0 99.6 1.0 C05 A:2Q71101 1.4 100.2 1.0 H051 A:2Q71101 1.9 120.3 1.0 F06 A:2Q71101 2.2 113.3 1.0 C04 A:2Q71101 2.4 106.6 1.0 N12 A:2Q71101 2.9 93.6 1.0 C10 A:2Q71101 3.0 98.3 1.0 C11 A:2Q71101 3.0 106.6 1.0 N03 A:2Q71101 3.4 124.4 1.0 CE A:MET772 3.6 89.7 1.0 CG2 A:ILE800 3.7 76.5 1.0 SD A:MET772 3.7 94.6 1.0 C13 A:2Q71101 3.7 101.3 1.0 N44 A:2Q71101 3.9 96.2 1.0 CD1 A:ILE800 4.0 79.9 1.0 C09 A:2Q71101 4.3 99.7 1.0 CB A:PRO778 4.3 96.8 1.0 CG A:PRO778 4.4 117.9 1.0 CD A:LYS802 4.4 111.4 1.0 N14 A:2Q71101 4.4 114.1 1.0 H351 A:2Q71101 4.4 142.3 1.0 CD1 A:ILE848 4.5 105.3 1.0 NZ A:LYS802 4.5 161.5 1.0 N36 A:2Q71101 4.5 100.5 1.0 C02 A:2Q71101 4.5 117.6 1.0 C37 A:2Q71101 4.6 85.9 1.0 CB A:ILE800 4.7 92.8 1.0 N08 A:2Q71101 4.9 115.3 1.0 CG1 A:ILE800 4.9 81.0 1.0 H091 A:2Q71101 4.9 119.8 1.0 CE A:LYS802 4.9 128.2 1.0 C35 A:2Q71101 5.0 118.5 1.0

C.Borsari, E.Keles, J.A.Mcphail, A.Schaefer, R.Sriramaratnam, W.Goch, T.Schaefer, M.De Pascale, W.Bal, M.Gstaiger, J.E.Burke, M.P.Wymann. Covalent Proximity Scanning of A Distal Cysteine to Target PI3K Alpha. J.Am.Chem.Soc. V. 144 6326 2022.
ISSN: ESSN 1520-5126
PubMed: 35353516
DOI: 10.1021/JACS.1C13568