Fluorine in PDB 4kzl: Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone, PDB code: 4kzl 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)	29.16 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.440, 98.260, 118.890, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.6

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

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

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone


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 Tankyrase 2 in Complex with 4'-Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:28.0 occ:1.00 FAR A:20D1201 0.0 28.0 1.0 CAO A:20D1201 1.3 24.0 1.0 CAN A:20D1201 2.3 23.9 1.0 CAP A:20D1201 2.4 22.1 1.0 CAM A:20D1201 3.6 21.6 1.0 CAQ A:20D1201 3.6 21.6 1.0 O A:ALA1049 3.9 28.2 1.0 CE2 A:PHE1035 4.0 35.3 1.0 CAL A:20D1201 4.2 21.8 1.0 CD1 A:ILE1075 4.2 25.6 1.0 CG1 A:ILE1075 4.3 25.0 1.0 O A:HIS1048 4.5 28.4 1.0 CZ A:PHE1035 4.7 35.6 1.0 C A:ALA1049 4.7 26.9 1.0 CA A:TYR1050 4.8 24.7 1.0 CD2 A:PHE1035 4.8 33.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:31.0 occ:1.00 FAR B:20D1201 0.0 31.0 1.0 CAO B:20D1201 1.4 26.9 1.0 CAN B:20D1201 2.4 24.6 1.0 CAP B:20D1201 2.4 24.6 1.0 CAM B:20D1201 3.6 22.2 1.0 CAQ B:20D1201 3.7 22.5 1.0 CE2 B:PHE1035 3.9 37.3 1.0 O B:ALA1049 3.9 34.1 1.0 CD1 B:ILE1075 4.1 26.9 1.0 CAL B:20D1201 4.2 21.4 1.0 CG1 B:ILE1075 4.2 23.5 1.0 O B:HIS1048 4.6 30.8 1.0 CD2 B:PHE1035 4.7 34.7 1.0 CZ B:PHE1035 4.7 38.0 1.0 C B:ALA1049 4.7 32.9 1.0 O B:HOH1324 4.7 27.3 1.0 CA B:TYR1050 4.8 30.6 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