Fluorine in PDB 5sxc: Crystal Structure of PI3KALPHA in Complex with Fragment 8

All present enzymatic activity of Crystal Structure of PI3KALPHA in Complex with Fragment 8:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KALPHA in Complex with Fragment 8, PDB code: 5sxc was solved by S.B.Gabelli, B.Vogelstein, M.S.Miller, L.M.Amzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	92.46 / 3.55
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	114.735, 117.271, 150.299, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 26.8

The binding sites of Fluorine atom in the Crystal Structure of PI3KALPHA in Complex with Fragment 8 (pdb code 5sxc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of PI3KALPHA in Complex with Fragment 8, PDB code: 5sxc:

Fluorine binding site 1 out of 1 in the Crystal Structure of PI3KALPHA in Complex with Fragment 8


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 Fragment 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:0.0 occ:1.00 F5 A:URF1101 0.0 0.0 1.0 C5 A:URF1101 1.3 0.2 1.0 C6 A:URF1101 2.4 0.2 1.0 C4 A:URF1101 2.5 1.0 1.0 O4 A:URF1101 2.8 1.0 1.0 N1 A:URF1101 3.6 0.1 1.0 NZ A:LYS656 3.7 0.4 1.0 N3 A:URF1101 3.7 0.3 1.0 C2 A:URF1101 4.1 0.6 1.0 CE A:LYS656 5.0 0.3 1.0

M.S.Miller, S.Maheshwari, F.M.Mcrobb, K.W.Kinzler, L.M.Amzel, B.Vogelstein, S.B.Gabelli. Identification of Allosteric Binding Sites For PI3K Alpha Oncogenic Mutant Specific Inhibitor Design. Bioorg. Med. Chem. V. 25 1481 2017.
ISSN: ESSN 1464-3391
PubMed: 28129991
DOI: 10.1016/J.BMC.2017.01.012