Fluorine in PDB 4kzc: Structure of PI3K Gamma with Imidazopyridine Inhibitors

All present enzymatic activity of Structure of PI3K Gamma with Imidazopyridine Inhibitors:
2.7.1.153; 2.7.11.1;

The structure of Structure of PI3K Gamma with Imidazopyridine Inhibitors, PDB code: 4kzc was solved by M.S.Knapp, E.A.Elling, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.42 / 3.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	146.383, 68.313, 108.161, 90.00, 95.24, 90.00
R / Rfree (%)	23.5 / 25.6

The binding sites of Fluorine atom in the Structure of PI3K Gamma with Imidazopyridine Inhibitors (pdb code 4kzc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of PI3K Gamma with Imidazopyridine Inhibitors, PDB code: 4kzc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure of PI3K Gamma with Imidazopyridine Inhibitors


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 Imidazopyridine Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:87.6 occ:1.00 F2 A:1UK1201 0.0 87.6 1.0 C14 A:1UK1201 1.3 87.7 1.0 F1 A:1UK1201 2.1 88.4 1.0 F A:1UK1201 2.1 88.4 1.0 C12 A:1UK1201 2.4 85.8 1.0 C13 A:1UK1201 2.8 85.3 1.0 CG2 A:ILE831 3.3 88.4 1.0 C11 A:1UK1201 3.7 84.7 1.0 CG A:PRO810 3.8 97.4 1.0 SD A:MET804 4.0 0.7 1.0 CE A:MET804 4.1 0.4 1.0 C9 A:1UK1201 4.1 84.7 1.0 N4 A:1UK1201 4.2 83.8 1.0 CB A:PRO810 4.2 92.8 1.0 CD1 A:ILE831 4.3 93.7 1.0 CB A:ILE831 4.5 87.8 1.0 CD1 A:ILE879 4.6 91.7 1.0 CG1 A:ILE831 4.7 87.9 1.0 N3 A:1UK1201 4.7 84.9 1.0 C10 A:1UK1201 4.9 84.8 1.0

Fluorine binding site 2 out of 3 in the Structure of PI3K Gamma with Imidazopyridine Inhibitors


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 Imidazopyridine Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:88.4 occ:1.00 F A:1UK1201 0.0 88.4 1.0 C14 A:1UK1201 1.3 87.7 1.0 F1 A:1UK1201 2.1 88.4 1.0 F2 A:1UK1201 2.1 87.6 1.0 C12 A:1UK1201 2.4 85.8 1.0 C13 A:1UK1201 3.1 85.3 1.0 C11 A:1UK1201 3.4 84.7 1.0 N4 A:1UK1201 3.7 83.8 1.0 OD2 A:ASP964 4.0 97.0 1.0 OG A:SER806 4.3 0.1 1.0 C9 A:1UK1201 4.4 84.7 1.0 CE A:MET804 4.6 0.4 1.0 N3 A:1UK1201 4.6 84.9 1.0 CG A:ASP964 4.6 90.8 1.0 CB A:SER806 4.7 0.0 1.0 CG A:PRO810 4.7 97.4 1.0 CB A:ASP964 4.8 80.1 1.0 NZ A:LYS833 4.8 0.5 1.0 C10 A:1UK1201 5.0 84.8 1.0

Fluorine binding site 3 out of 3 in the Structure of PI3K Gamma with Imidazopyridine Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of PI3K Gamma with Imidazopyridine Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:88.4 occ:1.00 F1 A:1UK1201 0.0 88.4 1.0 C14 A:1UK1201 1.3 87.7 1.0 F2 A:1UK1201 2.1 87.6 1.0 F A:1UK1201 2.1 88.4 1.0 C12 A:1UK1201 2.4 85.8 1.0 N4 A:1UK1201 2.7 83.8 1.0 C11 A:1UK1201 2.9 84.7 1.0 CD A:LYS833 3.3 93.1 1.0 CE A:LYS833 3.5 91.8 1.0 NZ A:LYS833 3.6 0.5 1.0 C13 A:1UK1201 3.6 85.3 1.0 CG A:LYS833 4.1 94.4 1.0 CD1 A:ILE879 4.2 91.7 1.0 N3 A:1UK1201 4.2 84.9 1.0 OD2 A:ASP964 4.3 97.0 1.0 CG A:PRO810 4.4 97.4 1.0 CB A:LYS833 4.5 92.1 1.0 CG2 A:ILE831 4.6 88.4 1.0 CG A:ASP964 4.7 90.8 1.0 CB A:PRO810 4.7 92.8 1.0 C9 A:1UK1201 4.8 84.7 1.0 C10 A:1UK1201 4.9 84.8 1.0

S.Pecchi, Z.J.Ni, W.Han, A.Smith, J.Lan, M.Burger, H.Merritt, M.Wiesmann, J.Chan, S.Kaufman, M.S.Knapp, J.Janssen, K.Huh, C.F.Voliva. Structure Guided Optimization of A Fragment Hit to Imidazopyridine Inhibitors of PI3K. Bioorg.Med.Chem.Lett. V. 23 4652 2013.
ISSN: ISSN 0960-894X
PubMed: 23820386
DOI: 10.1016/J.BMCL.2013.06.010