Fluorine in PDB 4l2g: Tankyrase 2 in Complex with 6- Fluoro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 6- Fluoro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 6- Fluoro Flavone, PDB code: 4l2g was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.53 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.030, 97.240, 119.430, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.8

The structure of Tankyrase 2 in Complex with 6- Fluoro Flavone also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Tankyrase 2 in Complex with 6- Fluoro Flavone (pdb code 4l2g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tankyrase 2 in Complex with 6- Fluoro Flavone, PDB code: 4l2g:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Tankyrase 2 in Complex with 6- Fluoro Flavone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tankyrase 2 in Complex with 6- Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:F1205 b:18.0 occ:1.00 F1 A:1V41205 0.0 18.0 1.0 CAK A:1V41205 1.3 15.4 1.0 CAL A:1V41205 2.3 15.1 1.0 CAG A:1V41205 2.4 14.2 1.0 CG C:GLU1138 3.2 14.4 1.0 CG A:LYS1067 3.2 16.2 1.0 CB A:ALA1062 3.3 11.1 1.0 O A:PHE1061 3.3 13.1 1.0 OE1 C:GLU1138 3.4 13.6 1.0 CD C:GLU1138 3.4 14.8 1.0 CB C:GLU1138 3.4 14.8 1.0 CAJ A:1V41205 3.6 15.8 1.0 CAC A:1V41205 3.6 14.1 1.0 C A:PHE1061 3.7 13.1 1.0 CA A:ALA1062 3.7 12.3 1.0 N A:ALA1062 3.9 12.4 1.0 CD A:LYS1067 3.9 16.1 1.0 CAF A:1V41205 4.1 14.6 1.0 OE2 C:GLU1138 4.1 14.5 1.0 CA C:GLU1138 4.3 14.0 1.0 CB A:LYS1067 4.5 15.2 1.0 O C:HOH1310 4.6 35.3 1.0 N A:PHE1061 4.7 13.9 1.0 CA A:PHE1061 4.7 13.4 1.0 CAD A:1V41205 4.8 14.9 1.0 O C:HOH1301 4.9 10.7 1.0 CE A:LYS1067 5.0 16.6 1.0 CB A:TYR1060 5.0 14.9 1.0

Fluorine binding site 2 out of 2 in the Tankyrase 2 in Complex with 6- Fluoro Flavone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tankyrase 2 in Complex with 6- Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:F1203 b:20.2 occ:1.00 F1 B:1V41203 0.0 20.2 1.0 CAK B:1V41203 1.3 18.4 1.0 CAL B:1V41203 2.3 18.2 1.0 CAG B:1V41203 2.3 17.4 1.0 CG B:LYS1067 3.2 16.8 1.0 CB B:ALA1062 3.3 13.6 1.0 O B:PHE1061 3.4 15.8 1.0 CB D:GLU1138 3.4 19.1 1.0 CG D:GLU1138 3.5 20.1 1.0 CAJ B:1V41203 3.6 18.0 1.0 CD D:GLU1138 3.6 22.3 1.0 OE1 D:GLU1138 3.6 21.0 1.0 CAC B:1V41203 3.6 16.9 1.0 C B:PHE1061 3.7 14.7 1.0 CA B:ALA1062 3.8 14.3 1.0 N B:ALA1062 3.9 13.7 1.0 CD B:LYS1067 4.0 17.5 1.0 CAF B:1V41203 4.0 17.5 1.0 CA D:GLU1138 4.1 19.2 1.0 OE2 D:GLU1138 4.3 20.7 1.0 CB B:LYS1067 4.4 16.0 1.0 N B:PHE1061 4.6 15.3 1.0 CA B:PHE1061 4.7 14.6 1.0 O D:HOH1302 4.7 16.7 1.0 CAD B:1V41203 4.8 16.8 1.0 CE B:LYS1067 4.9 17.9 1.0 CB B:TYR1060 4.9 18.1 1.0

M.Narwal, J.Koivunen, T.Haikarainen, E.Obaji, O.E.Legala, H.Venkannagari, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Discovery of Tankyrase Inhibiting Flavones with Increased Potency and Isoenzyme Selectivity. J.Med.Chem. V. 56 7880 2013.
ISSN: ISSN 0022-2623
PubMed: 24116873
DOI: 10.1021/JM401463Y