Fluorine in PDB 3l08: Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458

All present enzymatic activity of Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458:
2.7.1.153;

The structure of Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458, PDB code: 3l08 was solved by P.A.Elkins, E.M.Marrero, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.22 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	145.617, 68.410, 107.470, 90.00, 94.72, 90.00
R / Rfree (%)	19.8 / 26.1

The binding sites of Fluorine atom in the Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458 (pdb code 3l08). 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 PI3K Gamma with A Potent Inhibitor: GSK2126458, PDB code: 3l08:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1109 b:67.0 occ:1.00 F34 A:ZIG1109 0.0 67.0 1.0 C16 A:ZIG1109 1.3 58.0 1.0 C11 A:ZIG1109 2.3 44.5 1.0 C3 A:ZIG1109 2.3 61.0 1.0 OD1 A:ASN951 2.8 69.9 1.0 O A:ASP950 3.4 71.5 1.0 C24 A:ZIG1109 3.6 51.6 1.0 C5 A:ZIG1109 3.6 56.6 1.0 OD1 A:ASP950 3.8 98.4 1.0 CG A:ASN951 3.9 62.2 1.0 CG A:ASP950 3.9 99.4 1.0 OD2 A:ASP950 4.0 99.2 1.0 CD1 A:ILE963 4.0 59.0 1.0 C20 A:ZIG1109 4.0 43.7 1.0 C A:ASP950 4.1 74.1 1.0 CA A:ASN951 4.2 65.3 1.0 N A:ASN951 4.4 73.4 1.0 CG1 A:ILE963 4.6 54.7 1.0 CB A:ASN951 4.6 50.9 1.0 F35 A:ZIG1109 4.7 74.8 1.0 CB A:ASP950 4.7 84.2 1.0 OD1 A:ASP964 4.8 76.2 1.0 ND2 A:ASN951 4.9 77.9 1.0

Fluorine binding site 2 out of 2 in the Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of PI3K Gamma with A Potent Inhibitor: GSK2126458 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1109 b:74.8 occ:1.00 F35 A:ZIG1109 0.0 74.8 1.0 C24 A:ZIG1109 1.3 51.6 1.0 C20 A:ZIG1109 2.3 43.7 1.0 C11 A:ZIG1109 2.4 44.5 1.0 O32 A:ZIG1109 2.5 62.5 1.0 S36 A:ZIG1109 2.9 65.0 1.0 CE A:MET804 3.3 41.4 1.0 N29 A:ZIG1109 3.4 72.7 1.0 N27 A:ZIG1109 3.5 76.8 1.0 C16 A:ZIG1109 3.6 58.0 1.0 C5 A:ZIG1109 3.6 56.6 1.0 O31 A:ZIG1109 3.8 81.6 1.0 C13 A:ZIG1109 3.8 54.6 1.0 C12 A:ZIG1109 3.9 71.2 1.0 C8 A:ZIG1109 4.1 68.2 1.0 C3 A:ZIG1109 4.1 61.0 1.0 N30 A:ZIG1109 4.3 75.2 1.0 C17 A:ZIG1109 4.4 61.0 1.0 C23 A:ZIG1109 4.4 66.1 1.0 C10 A:ZIG1109 4.5 76.2 1.0 C6 A:ZIG1109 4.5 63.3 1.0 SD A:MET804 4.7 91.0 1.0 F34 A:ZIG1109 4.7 67.0 1.0 C21 A:ZIG1109 4.8 75.8 1.0 CD1 A:ILE831 5.0 56.9 1.0

S.D.Knight, N.D.Adams, J.L.Burgess, A.M.Chaudhari, M.G.Darcy, C.A.Donatelli, J.I.Luengo, K.A.Newlander, C.A.Parrish, L.H.Ridgers, M.A.Sarpong, S.J.Schmidt, G.S.Van Aller, J.D.Carson, M.A.Diamond, P.A.Elkins, C.M.Gardiner, E.Garver, S.A.Gilbert, R.R.Gontarek, J.R.Jackson, K.L.Kershner, L.Luo, K.Raha, C.S.Sherk, C.M.Sung, D.Sutton, P.J.Tummino, R.J.Wegrzyn, K.R.Auger, D.Dhanak. Discovery of GSK2126458, A Highly Potent Inhibitor of PI3K and the Mammalian Target of Rapamycin. Acs Med Chem Lett V. 1 39 2010.
ISSN: ISSN 1948-5875
PubMed: 24900173
DOI: 10.1021/ML900028R