Fluorine in PDB 5eds: Crystal Structure of Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5

All present enzymatic activity of Crystal Structure of Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5:
2.7.1.153; 2.7.11.1;

The structure of Crystal Structure of Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5, PDB code: 5eds 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)	40.00 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.301, 68.234, 106.620, 90.00, 95.12, 90.00
R / Rfree (%)	20.8 / 27.3

The binding sites of Fluorine atom in the Crystal Structure of Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5 (pdb code 5eds). 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 Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5, PDB code: 5eds:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5


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 Human PI3K-Gamma in Complex with Benzimidazole Inhibitor 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1204 b:0.6 occ:1.00 F1 A:5MT1204 0.0 0.6 1.0 C11 A:5MT1204 1.3 94.6 1.0 C12 A:5MT1204 2.4 91.7 1.0 C10 A:5MT1204 2.4 92.3 1.0 C A:VAL803 3.3 84.6 1.0 CB A:TRP812 3.4 66.4 1.0 N A:MET804 3.4 87.7 1.0 O A:VAL803 3.6 90.7 1.0 C13 A:5MT1204 3.6 94.0 1.0 C9 A:5MT1204 3.6 88.1 1.0 CA A:MET804 3.7 96.2 1.0 C A:LYS802 3.8 76.3 1.0 CA A:VAL803 3.8 79.1 1.0 CD A:LYS802 3.9 81.5 1.0 N A:VAL803 3.9 78.1 1.0 O A:LYS802 3.9 80.1 1.0 CG A:LYS802 4.0 79.2 1.0 CB A:MET804 4.0 96.7 1.0 CB A:LYS802 4.1 77.6 1.0 C8 A:5MT1204 4.1 88.8 1.0 CG A:TRP812 4.2 66.5 1.0 N A:TRP812 4.4 67.7 1.0 O A:PRO810 4.4 74.6 1.0 CE3 A:TRP812 4.5 66.1 1.0 CA A:TRP812 4.5 66.1 1.0 CA A:LYS802 4.6 76.4 1.0 CD2 A:TRP812 4.6 66.8 1.0 CG A:MET804 4.8 97.8 1.0 CE A:LYS802 4.8 82.5 1.0 N5 A:5MT1204 4.9 87.7 1.0 NZ A:LYS802 4.9 82.1 1.0

Y.Shin, J.Suchomel, M.Cardozo, J.Duquette, X.He, K.Henne, Y.L.Hu, R.C.Kelly, J.Mccarter, L.R.Mcgee, J.C.Medina, D.Metz, T.San Miguel, D.Mohn, T.Tran, C.Vissinga, S.Wong, S.Wannberg, D.A.Whittington, J.Whoriskey, G.Yu, L.Zalameda, X.Zhang, T.D.Cushing. Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives Am-8508 and Am-9635 As Potent and Selective PI3K Delta Inhibitors. J.Med.Chem. V. 59 431 2016.
ISSN: ISSN 0022-2623
PubMed: 26652588
DOI: 10.1021/ACS.JMEDCHEM.5B01651