Fluorine in PDB 4anw: Complexes of PI3KGAMMA with Isoform Selective Inhibitors.

All present enzymatic activity of Complexes of PI3KGAMMA with Isoform Selective Inhibitors.:
2.7.1.137; 2.7.1.153; 2.7.11.1;

The structure of Complexes of PI3KGAMMA with Isoform Selective Inhibitors., PDB code: 4anw was solved by P.G.Foster, J.C.Lougheed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.43 / 2.31
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.424, 68.531, 106.263, 90.00, 95.26, 90.00
R / Rfree (%)	23.5 / 29.6

The structure of Complexes of PI3KGAMMA with Isoform Selective Inhibitors. also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors. (pdb code 4anw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors., PDB code: 4anw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complexes of PI3KGAMMA with Isoform Selective Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1189 b:73.6 occ:0.50 F2 A:O921189 0.0 73.6 0.5 C15 A:O921189 0.9 71.1 0.5 C18 A:O921189 1.2 69.6 0.5 C16 A:O921189 1.4 74.2 0.5 C16 A:O921189 2.3 71.3 0.5 C13 A:O921189 2.4 71.7 0.5 C15 A:O921189 2.4 75.6 0.5 C17 A:O921189 2.5 68.0 0.5 F1 A:O921189 2.6 73.2 0.5 F2 A:O921189 3.2 71.8 0.5 C13 A:O921189 3.2 68.8 0.5 C14 A:O921189 3.3 66.2 0.5 C14 A:O921189 3.7 68.5 0.5 C18 A:O921189 3.7 75.1 0.5 O A:ASP950 3.7 65.1 1.0 C12 A:O921189 4.0 59.1 0.5 OG1 A:THR887 4.0 68.0 1.0 C12 A:O921189 4.0 57.1 0.5 C17 A:O921189 4.1 70.9 0.5 N3 A:O921189 4.3 61.1 0.5 N3 A:O921189 4.3 59.3 0.5 CD1 A:ILE963 4.4 46.1 1.0 F1 A:O921189 4.5 68.8 0.5 N5 A:O921189 4.7 60.8 0.5 CB A:THR887 4.8 69.0 1.0 O2 A:O921189 4.8 54.0 0.5 N5 A:O921189 4.8 63.2 0.5 C A:ASP950 4.9 65.3 1.0

Fluorine binding site 2 out of 4 in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Complexes of PI3KGAMMA with Isoform Selective Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1189 b:71.8 occ:0.50 F2 A:O921189 0.0 71.8 0.5 C15 A:O921189 1.0 75.6 0.5 C18 A:O921189 1.3 75.1 0.5 C16 A:O921189 1.4 71.3 0.5 C16 A:O921189 2.4 74.2 0.5 C13 A:O921189 2.4 68.8 0.5 C15 A:O921189 2.4 71.1 0.5 C17 A:O921189 2.7 70.9 0.5 F1 A:O921189 2.8 68.8 0.5 F2 A:O921189 3.2 73.6 0.5 C13 A:O921189 3.3 71.7 0.5 C14 A:O921189 3.5 68.5 0.5 C14 A:O921189 3.6 66.2 0.5 C18 A:O921189 3.7 69.6 0.5 O A:ALA805 3.8 68.9 1.0 CE A:MET804 3.8 62.1 1.0 C12 A:O921189 3.9 59.1 0.5 C12 A:O921189 3.9 57.1 0.5 C A:ALA805 3.9 68.9 1.0 C17 A:O921189 4.1 68.0 0.5 N A:ALA805 4.1 68.4 1.0 CB A:MET804 4.2 67.1 1.0 CB A:ALA805 4.2 68.9 1.0 CB A:SER806 4.3 69.6 1.0 CA A:ALA805 4.3 68.5 1.0 NZ A:LYS890 4.5 82.9 1.0 N A:SER806 4.5 69.4 1.0 F1 A:O921189 4.5 73.2 0.5 C A:MET804 4.6 67.9 1.0 N3 A:O921189 4.6 59.3 0.5 N3 A:O921189 4.6 61.1 0.5 N5 A:O921189 4.7 60.8 0.5 N5 A:O921189 4.7 63.2 0.5 CA A:SER806 4.8 69.5 1.0 CA A:MET804 4.9 67.7 1.0

Fluorine binding site 3 out of 4 in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Complexes of PI3KGAMMA with Isoform Selective Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1189 b:73.2 occ:0.50 F1 A:O921189 0.0 73.2 0.5 C17 A:O921189 0.5 68.0 0.5 C13 A:O921189 1.3 71.7 0.5 C18 A:O921189 1.4 69.6 0.5 C14 A:O921189 1.9 66.2 0.5 C16 A:O921189 2.3 74.2 0.5 C14 A:O921189 2.4 68.5 0.5 O2 A:O921189 2.6 54.0 0.5 F2 A:O921189 2.6 73.6 0.5 C15 A:O921189 2.6 71.1 0.5 N5 A:O921189 2.8 60.8 0.5 O2 A:O921189 2.8 50.3 0.5 CD1 A:ILE963 2.8 46.1 1.0 C13 A:O921189 2.9 68.8 0.5 N5 A:O921189 2.9 63.2 0.5 S1 A:O921189 3.0 60.7 0.5 S1 A:O921189 3.1 57.8 0.5 C10 A:O921189 3.2 59.8 0.5 C11 A:O921189 3.2 53.6 0.5 C16 A:O921189 3.2 71.3 0.5 C10 A:O921189 3.2 56.3 0.5 C11 A:O921189 3.2 57.7 0.5 C15 A:O921189 3.6 75.6 0.5 C17 A:O921189 3.7 70.9 0.5 F1 A:O921189 4.1 68.8 0.5 C9 A:O921189 4.1 58.8 0.5 C5 A:O921189 4.1 55.0 0.5 C9 A:O921189 4.2 55.0 0.5 C5 A:O921189 4.2 58.8 0.5 C18 A:O921189 4.2 75.1 0.5 CG1 A:ILE963 4.3 53.4 1.0 N2 A:O921189 4.3 56.9 0.5 N2 A:O921189 4.3 59.8 0.5 N3 A:O921189 4.4 61.1 0.5 N3 A:O921189 4.4 59.3 0.5 O3 A:O921189 4.5 58.2 0.5 F2 A:O921189 4.5 71.8 0.5 O3 A:O921189 4.5 54.6 0.5 O A:ASP950 4.7 65.1 1.0 C1 A:O921189 4.8 56.4 0.5 C1 A:O921189 4.8 59.7 0.5 C12 A:O921189 4.9 59.1 0.5 C8 A:O921189 4.9 58.3 0.5 C8 A:O921189 4.9 54.3 0.5 C7 A:O921189 5.0 52.7 0.5 C7 A:O921189 5.0 57.0 0.5 C12 A:O921189 5.0 57.1 0.5

Fluorine binding site 4 out of 4 in the Complexes of PI3KGAMMA with Isoform Selective Inhibitors.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Complexes of PI3KGAMMA with Isoform Selective Inhibitors. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1189 b:68.8 occ:0.50 F1 A:O921189 0.0 68.8 0.5 C17 A:O921189 0.5 70.9 0.5 C13 A:O921189 1.3 68.8 0.5 C18 A:O921189 1.5 75.1 0.5 C14 A:O921189 1.8 68.5 0.5 C14 A:O921189 2.3 66.2 0.5 C16 A:O921189 2.4 71.3 0.5 N5 A:O921189 2.6 63.2 0.5 N5 A:O921189 2.6 60.8 0.5 C15 A:O921189 2.7 75.6 0.5 F2 A:O921189 2.8 71.8 0.5 CE A:MET804 2.8 62.1 1.0 C13 A:O921189 2.9 71.7 0.5 CB A:MET804 3.1 67.1 1.0 C16 A:O921189 3.2 74.2 0.5 SD A:MET804 3.3 64.4 1.0 CG A:PRO810 3.5 64.3 1.0 C17 A:O921189 3.6 68.0 0.5 C15 A:O921189 3.7 71.1 0.5 CG A:MET804 3.7 67.2 1.0 CB A:SER806 3.8 69.6 1.0 CD A:PRO810 3.9 65.1 1.0 S1 A:O921189 4.1 60.7 0.5 F1 A:O921189 4.1 73.2 0.5 C18 A:O921189 4.2 69.6 0.5 S1 A:O921189 4.2 57.8 0.5 CB A:PRO810 4.3 63.8 1.0 CA A:MET804 4.5 67.7 1.0 O2 A:O921189 4.5 54.0 0.5 F2 A:O921189 4.5 73.6 0.5 OG A:SER806 4.5 69.7 1.0 C A:MET804 4.7 67.9 1.0 O2 A:O921189 4.7 50.3 0.5 O3 A:O921189 4.8 58.2 0.5 O3 A:O921189 4.9 54.6 0.5

J.W.Leahy, C.A.Buhr, H.W.B.Johnson, B.G.Kim, T.Baik, J.Cannoy, T.P.Forsyth, J.W.Jeong, M.S.Lee, S.Ma, K.Noson, L.Wang, M.Williams, J.M.Nuss, E.Brooks, N.Heald, C.Holst, C.Jaeger, S.Lam, J.C.Lougheed, L.Nguyen, A.Plonowski, T.Stout, P.G.Foster, X.Wu, M.F.Yakes, R.Yu, W.Zhang, P.Lamb, O.Raeber. The Discovery of A Novel Series of Potent and Orally Bioavailable Phosphoinositide 3-Kinase Gamma Inhibitors J.Med.Chem. V. 55 5467 2012.
ISSN: ISSN 0022-2623
PubMed: 22548342
DOI: 10.1021/JM300403A