Fluorine in PDB 3qk0: Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82

All present enzymatic activity of Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82:
2.7.1.153;

The structure of Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82, PDB code: 3qk0 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 / 2.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.525, 67.835, 107.096, 90.00, 95.34, 90.00
R / Rfree (%)	22.6 / 27.7

The structure of Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82 (pdb code 3qk0). 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 Benzothiazole 82, PDB code: 3qk0:

Fluorine binding site 1 out of 1 in the Crystal Structure of PI3K-Gamma in Complex with Benzothiazole 82


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 Benzothiazole 82 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1103 b:93.8 occ:1.00 F31 A:QK01103 0.0 93.8 1.0 C28 A:QK01103 1.3 93.4 1.0 C27 A:QK01103 2.4 93.3 1.0 C29 A:QK01103 2.4 93.5 1.0 O A:ASP950 3.4 81.5 1.0 C26 A:QK01103 3.6 93.5 1.0 C30 A:QK01103 3.6 93.7 1.0 C25 A:QK01103 4.1 93.6 1.0 CD1 A:ILE963 4.2 74.1 1.0 C A:ASP950 4.4 82.5 1.0 ND2 A:ASN951 4.5 79.9 1.0 CG2 A:THR887 4.5 83.6 1.0 CB A:ASP950 4.7 86.8 1.0

N.D.D'angelo, T.S.Kim, K.Andrews, S.K.Booker, S.Caenepeel, K.Chen, D.D'amico, D.Freeman, J.Jiang, L.Liu, J.D.Mccarter, T.San Miguel, E.L.Mullady, M.Schrag, R.Subramanian, J.Tang, R.C.Wahl, L.Wang, D.A.Whittington, T.Wu, N.Xi, Y.Xu, P.Yakowec, K.Yang, L.P.Zalameda, N.Zhang, P.Hughes, M.H.Norman. Discovery and Optimization of A Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (Mtor) Dual Inhibitors. J.Med.Chem. V. 54 1789 2011.
ISSN: ISSN 0022-2623
PubMed: 21332118
DOI: 10.1021/JM1014605