Fluorine in PDB 8gud: Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719

All present enzymatic activity of Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719:
2.7.1.137; 2.7.1.153; 2.7.11.1;

The binding sites of Fluorine atom in the Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719 (pdb code 8gud). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719, PDB code: 8gud:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:21.1 occ:1.00 F2 A:1LT1101 0.0 21.1 1.0 C18 A:1LT1101 1.4 21.1 1.0 F A:1LT1101 2.2 21.1 1.0 F1 A:1LT1101 2.2 21.1 1.0 C15 A:1LT1101 2.4 21.1 1.0 C17 A:1LT1101 2.7 21.1 1.0 N4 A:1LT1101 3.1 21.1 1.0 C13 A:1LT1101 3.2 21.1 1.0 OD2 A:ASP933 3.7 23.6 0.5 C16 A:1LT1101 3.7 21.1 1.0 CD A:LYS802 3.9 19.1 1.0 CE A:LYS802 3.9 19.1 1.0 NZ A:LYS802 4.0 19.1 1.0 OD1 A:ASP933 4.0 23.6 0.5 CG A:ASP933 4.1 23.6 0.5 C12 A:1LT1101 4.4 21.1 1.0 C14 A:1LT1101 4.5 21.1 1.0 CG A:LYS802 4.8 19.1 1.0 OG A:SER774 4.9 43.0 1.0

Fluorine binding site 2 out of 3 in the Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:21.1 occ:1.00 F A:1LT1101 0.0 21.1 1.0 C18 A:1LT1101 1.4 21.1 1.0 F2 A:1LT1101 2.2 21.1 1.0 F1 A:1LT1101 2.2 21.1 1.0 C15 A:1LT1101 2.4 21.1 1.0 C13 A:1LT1101 2.8 21.1 1.0 N4 A:1LT1101 2.9 21.1 1.0 C16 A:1LT1101 3.1 21.1 1.0 CD A:LYS802 3.2 19.1 1.0 CG A:LYS802 3.6 19.1 1.0 C17 A:1LT1101 3.7 21.1 1.0 CG2 A:ILE800 3.8 16.0 1.0 C14 A:1LT1101 3.8 21.1 1.0 CD1 A:ILE848 3.8 14.9 1.0 C12 A:1LT1101 4.0 21.1 1.0 CE A:LYS802 4.1 19.1 1.0 CG A:PRO778 4.1 30.8 1.0 NZ A:LYS802 4.6 19.1 1.0 C10 A:1LT1101 4.7 21.1 1.0 CB A:PRO778 4.7 30.8 1.0 C11 A:1LT1101 4.8 21.1 1.0 CB A:ILE800 4.8 16.0 1.0

Fluorine binding site 3 out of 3 in the Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cryo-Em Structure of Cancer-Specific PI3KALPHA Mutant E545K in Complex with Byl-719 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:21.1 occ:1.00 F1 A:1LT1101 0.0 21.1 1.0 C18 A:1LT1101 1.4 21.1 1.0 F2 A:1LT1101 2.2 21.1 1.0 F A:1LT1101 2.2 21.1 1.0 C15 A:1LT1101 2.4 21.1 1.0 C16 A:1LT1101 2.7 21.1 1.0 C17 A:1LT1101 3.1 21.1 1.0 OG A:SER774 3.5 43.0 1.0 CG A:PRO778 3.6 30.8 1.0 C13 A:1LT1101 3.8 21.1 1.0 CB A:SER774 4.1 43.0 1.0 CD A:PRO778 4.3 30.8 1.0 N4 A:1LT1101 4.4 21.1 1.0 CD A:LYS802 4.6 19.1 1.0 C14 A:1LT1101 4.7 21.1 1.0 CE A:LYS802 4.8 19.1 1.0 CG A:LYS802 4.8 19.1 1.0 CB A:PRO778 4.8 30.8 1.0

X.Liu, Q.Zhou, J.R.Hart, Y.Xu, S.Yang, D.Yang, P.K.Vogt, M.W.Wang. Cryo-Em Structures of Cancer-Specific Helical and Kinase Domain Mutations of PI3K Alpha. Proc.Natl.Acad.Sci.Usa V. 119 21119 2022.
ISSN: ESSN 1091-6490
PubMed: 36343266
DOI: 10.1073/PNAS.2215621119