Fluorine in PDB 5sxa: Crystal Structure of PI3KALPHA in Complex with Fragment 10

All present enzymatic activity of Crystal Structure of PI3KALPHA in Complex with Fragment 10:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3KALPHA in Complex with Fragment 10, PDB code: 5sxa 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)	92.91 / 3.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	115.225, 117.367, 152.057, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 27.5

The binding sites of Fluorine atom in the Crystal Structure of PI3KALPHA in Complex with Fragment 10 (pdb code 5sxa). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of PI3KALPHA in Complex with Fragment 10, PDB code: 5sxa:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of PI3KALPHA in Complex with Fragment 10


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 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:0.4 occ:1.00 F3 A:71N1101 0.0 0.4 1.0 C1 A:71N1101 1.3 0.2 1.0 F1 A:71N1101 2.1 0.5 1.0 F2 A:71N1101 2.2 1.0 1.0 C4 A:71N1101 2.3 0.5 1.0 N6 A:71N1101 2.7 0.8 1.0 N5 A:71N1101 3.5 0.6 1.0 C12 A:71N1101 4.0 0.8 1.0 C7 A:71N1101 4.4 0.2 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of PI3KALPHA in Complex with Fragment 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of PI3KALPHA in Complex with Fragment 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:0.5 occ:1.00 F1 A:71N1101 0.0 0.5 1.0 C1 A:71N1101 1.3 0.2 1.0 F3 A:71N1101 2.1 0.4 1.0 F2 A:71N1101 2.2 1.0 1.0 C4 A:71N1101 2.3 0.5 1.0 N5 A:71N1101 3.1 0.6 1.0 N6 A:71N1101 3.2 0.8 1.0 C7 A:71N1101 4.2 0.2 1.0 C12 A:71N1101 4.2 0.8 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of PI3KALPHA in Complex with Fragment 10


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of PI3KALPHA in Complex with Fragment 10 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:1.0 occ:1.00 F2 A:71N1101 0.0 1.0 1.0 C1 A:71N1101 1.3 0.2 1.0 F3 A:71N1101 2.2 0.4 1.0 F1 A:71N1101 2.2 0.5 1.0 C4 A:71N1101 2.3 0.5 1.0 N5 A:71N1101 2.8 0.6 1.0 N6 A:71N1101 3.5 0.8 1.0 C7 A:71N1101 4.0 0.2 1.0 C12 A:71N1101 4.4 0.8 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