Fluorine in PDB 5swt: Crystal Structure of PI3KALPHA in Complex with Fragments 17 and 27

All present enzymatic activity of Crystal Structure of PI3KALPHA in Complex with Fragments 17 and 27:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KALPHA in Complex with Fragments 17 and 27, PDB code: 5swt 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)	91.57 / 3.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	114.449, 115.944, 149.265, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 28.5

The binding sites of Fluorine atom in the Crystal Structure of PI3KALPHA in Complex with Fragments 17 and 27 (pdb code 5swt). 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 Fragments 17 and 27, PDB code: 5swt:

Fluorine binding site 1 out of 1 in the Crystal Structure of PI3KALPHA in Complex with Fragments 17 and 27


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 Fragments 17 and 27 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1102 b:0.6 occ:0.50 F8 A:71B1102 0.0 0.6 0.5 C3 A:71B1102 1.3 0.5 0.5 C2 A:71B1102 2.4 0.2 0.5 C4 A:71B1102 2.4 0.8 0.5 O1 A:71B1102 2.7 94.5 0.5 C1 A:71B1102 2.8 90.5 0.5 OD2 A:ASP84 3.6 0.4 1.0 C7 A:71B1102 3.6 0.2 0.5 C5 A:71B1102 3.6 0.7 0.5 C6 A:71B1102 4.1 0.4 0.5 OG1 A:THR86 4.3 0.5 1.0 CG A:ASP84 4.6 0.7 1.0 OD1 A:ASP84 4.8 0.1 1.0 N9 A:71B1102 4.9 0.1 0.5

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