Fluorine in PDB 4hlh: Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone

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

The structure of Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone, PDB code: 4hlh 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)	49.11 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.970, 98.220, 118.660, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.3

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

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone (pdb code 4hlh). 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 Tankyrase 2 in Complex with 4'-Fluoroflavone, PDB code: 4hlh:
Jump to Fluorine binding site number: 1; 2;

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


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 Tankyrase 2 in Complex with 4'-Fluoroflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:F1204 b:22.8 occ:1.00 FAR A:20D1204 0.0 22.8 1.0 CAO A:20D1204 1.4 19.3 1.0 CAP A:20D1204 2.4 18.3 1.0 CAN A:20D1204 2.4 17.8 1.0 CAQ A:20D1204 3.6 17.1 1.0 CAM A:20D1204 3.7 17.2 1.0 CE2 A:PHE1035 3.8 27.5 1.0 O A:HOH1402 3.9 30.4 1.0 O A:ALA1049 4.0 21.9 1.0 CAL A:20D1204 4.2 15.8 1.0 CD1 A:ILE1075 4.4 20.3 1.0 CG1 A:ILE1075 4.4 19.7 1.0 CD2 A:PHE1035 4.6 26.7 1.0 CZ A:PHE1035 4.6 27.4 1.0 O A:HIS1048 4.7 20.8 1.0 C A:ALA1049 4.7 21.9 1.0 O A:HOH1398 4.8 27.1 1.0 CA A:TYR1050 4.8 21.3 1.0

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


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 Tankyrase 2 in Complex with 4'-Fluoroflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:F1204 b:24.0 occ:1.00 FAR B:20D1204 0.0 24.0 1.0 CAO B:20D1204 1.4 20.6 1.0 CAP B:20D1204 2.4 19.9 1.0 CAN B:20D1204 2.4 19.6 1.0 CAQ B:20D1204 3.6 19.0 1.0 CAM B:20D1204 3.6 18.7 1.0 CE2 B:PHE1035 3.8 29.0 1.0 O B:ALA1049 3.9 26.1 1.0 O B:HOH1411 3.9 37.3 1.0 CAL B:20D1204 4.1 18.0 1.0 CD1 B:ILE1075 4.2 19.0 1.0 CG1 B:ILE1075 4.3 18.4 1.0 CD2 B:PHE1035 4.6 27.4 1.0 C B:ALA1049 4.6 25.3 1.0 CZ B:PHE1035 4.7 30.3 1.0 CA B:TYR1050 4.7 24.2 1.0 O B:HIS1048 4.8 26.1 1.0 O B:HOH1342 4.9 23.1 1.0

M.Narwal, T.Haikarainen, A.Fallarero, P.M.Vuorela, L.Lehtio. Screening and Structural Analysis of Flavones Inhibiting Tankyrases. J.Med.Chem. V. 56 3507 2013.
ISSN: ISSN 0022-2623
PubMed: 23574272
DOI: 10.1021/JM3018783