Fluorine in PDB 4bjc: Crystal Structure of Human Tankyrase 2 in Complex with Rucaparib

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Rucaparib:
2.4.2.30;

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

Resolution Low / High (Å)	29.20 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	65.300, 65.300, 122.910, 90.00, 90.00, 90.00
R / Rfree (%)	19.458 / 24.718

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Rucaparib also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of Human Tankyrase 2 in Complex with Rucaparib (pdb code 4bjc). 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 Human Tankyrase 2 in Complex with Rucaparib, PDB code: 4bjc:

Fluorine binding site 1 out of 1 in the Crystal Structure of Human Tankyrase 2 in Complex with Rucaparib


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 Rucaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F2162 b:32.8 occ:1.00 F1 A:RPB2162 0.0 32.8 1.0 C2 A:RPB2162 1.4 35.3 1.0 C1 A:RPB2162 2.4 34.2 1.0 C3 A:RPB2162 2.4 32.9 1.0 CB A:ALA1062 3.0 27.6 1.0 CG A:GLU1138 3.2 35.9 1.0 O A:PHE1061 3.2 31.5 1.0 CG A:LYS1067 3.3 33.0 1.0 CA A:ALA1062 3.4 27.3 1.0 CB A:GLU1138 3.5 35.2 1.0 C A:PHE1061 3.5 30.3 1.0 CD A:GLU1138 3.5 35.1 1.0 C6 A:RPB2162 3.6 37.1 1.0 N A:ALA1062 3.6 28.0 1.0 C4 A:RPB2162 3.7 34.6 1.0 OE1 A:GLU1138 3.7 36.5 1.0 CD A:LYS1067 4.1 34.2 1.0 C5 A:RPB2162 4.1 37.0 1.0 CA A:GLU1138 4.3 33.3 1.0 OE2 A:GLU1138 4.3 35.7 1.0 CA A:PHE1061 4.5 28.4 1.0 N A:PHE1061 4.5 29.0 1.0 CB A:LYS1067 4.5 30.6 1.0 O A:HOH2064 4.7 26.3 1.0 C7 A:RPB2162 4.8 33.8 1.0 N2 A:RPB2162 4.8 37.1 1.0 C A:ALA1062 4.9 27.4 1.0 O1 A:RPB2162 4.9 30.4 1.0

T.Haikarainen, M.Narwal, P.Joensuu, L.Lehtio. Evaluation and Structural Basis For the Inhibition of Tankyrases By Parp Inhibitors Acs Med.Chem.Lett. V. 5 18 2014.
ISSN: ISSN 1948-5875
PubMed: 24900770
DOI: 10.1021/ML400292S