Fluorine in PDB 4fjz: Crystal Structure of PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63

All present enzymatic activity of Crystal Structure of PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63, PDB code: 4fjz was solved by D.A.Whittington, J.Tang, P.Yakowec, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.313, 67.899, 106.306, 90.00, 95.26, 90.00
R / Rfree (%)	20.3 / 28

The binding sites of Fluorine atom in the Crystal Structure of PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63 (pdb code 4fjz). 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 PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63, PDB code: 4fjz:

Fluorine binding site 1 out of 1 in the Crystal Structure of PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63


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 PI3K-Gamma in Complex with Pyrrolo-Pyridine Inhibitor 63 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1205 b:0.2 occ:1.00 F1 A:4FJ1205 0.0 0.2 1.0 C4 A:4FJ1205 1.3 0.1 1.0 C5 A:4FJ1205 2.4 0.2 1.0 C3 A:4FJ1205 2.4 0.0 1.0 CB A:TRP812 3.1 77.4 1.0 N A:TRP812 3.4 77.2 1.0 C A:VAL803 3.5 94.4 1.0 N A:MET804 3.5 0.3 1.0 C6 A:4FJ1205 3.6 0.4 1.0 C2 A:4FJ1205 3.6 0.4 1.0 CA A:VAL803 3.8 90.5 1.0 CB A:MET804 3.9 1.0 1.0 CA A:TRP812 3.9 77.1 1.0 O A:VAL803 3.9 97.4 1.0 N A:VAL803 4.0 88.7 1.0 CA A:MET804 4.0 0.5 1.0 CB A:LYS802 4.1 85.0 1.0 C1 A:4FJ1205 4.1 0.8 1.0 C A:LYS802 4.2 86.8 1.0 CG A:TRP812 4.3 77.3 1.0 O A:PRO810 4.4 81.5 1.0 C A:LEU811 4.4 76.5 1.0 CE3 A:TRP812 4.5 78.8 1.0 O A:LYS802 4.5 88.1 1.0 C A:PRO810 4.7 79.1 1.0 CD2 A:TRP812 4.7 77.2 1.0 CE A:LYS802 4.7 84.8 1.0 N1 A:4FJ1205 4.7 99.0 1.0 CG A:MET804 4.8 0.9 1.0 CA A:LEU811 4.8 75.3 1.0 CA A:LYS802 4.8 85.8 1.0 N A:LEU811 4.9 75.2 1.0

F.Gonzalez-Lopez De Turiso, Y.Shin, M.Brown, M.Cardozo, Y.Chen, D.Fong, X.Hao, X.He, K.Henne, Y.L.Hu, M.G.Johnson, T.Kohn, J.Lohman, H.J.Mcbride, L.R.Mcgee, J.C.Medina, D.Metz, K.Miner, D.Mohn, V.Pattaropong, J.Seganish, J.L.Simard, S.Wannberg, D.A.Whittington, G.Yu, T.D.Cushing. Discovery and in Vivo Evaluation of Dual PI3K-Beta/Delta Inhibitors J.Med.Chem. V. 55 7667 2012.
ISSN: ISSN 0022-2623
PubMed: 22876881
DOI: 10.1021/JM300679U