Fluorine in PDB 6kro: Tankyrase-2 in Complex with Rk-582

All present enzymatic activity of Tankyrase-2 in Complex with Rk-582:
2.4.2.30;

The structure of Tankyrase-2 in Complex with Rk-582, PDB code: 6kro was solved by H.Niwa, F.Shirai, S.Sato, T.Tsumura, M.Okue, M.Shirouzu, H.Seimiya, T.Umehara, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.75 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.116, 66.116, 114.758, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.3

The structure of Tankyrase-2 in Complex with Rk-582 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Tankyrase-2 in Complex with Rk-582 (pdb code 6kro). 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 Tankyrase-2 in Complex with Rk-582, PDB code: 6kro:

Fluorine binding site 1 out of 1 in the Tankyrase-2 in Complex with Rk-582


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 Rk-582 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1201 b:37.1 occ:1.00 F13 A:DU91201 0.0 37.1 1.0 C12 A:DU91201 1.4 37.6 1.0 C14 A:DU91201 2.4 41.2 1.0 C11 A:DU91201 2.4 31.2 1.0 C10 A:DU91201 3.0 28.9 1.0 C09 A:DU91201 3.2 28.6 1.0 N A:ILE1075 3.2 42.3 1.0 C30 A:DU91201 3.3 28.2 1.0 CD A:PRO1034 3.3 37.0 1.0 C A:GLY1074 3.3 41.2 1.0 CA A:GLY1074 3.4 38.4 1.0 CG1 A:ILE1075 3.6 46.6 1.0 C15 A:DU91201 3.6 46.8 1.0 C25 A:DU91201 3.7 41.6 1.0 CG A:PRO1034 3.7 36.5 1.0 CA A:ILE1075 4.0 43.0 1.0 O A:TYR1071 4.1 33.0 1.0 O A:GLY1074 4.1 35.4 1.0 C24 A:DU91201 4.1 39.2 1.0 N A:GLY1074 4.2 35.7 1.0 C08 A:DU91201 4.3 32.7 1.0 O A:HOH1374 4.3 39.6 1.0 CB A:ILE1075 4.4 42.6 1.0 CD1 A:ILE1075 4.4 39.3 1.0 C28 A:DU91201 4.5 34.7 1.0 C31 A:DU91201 4.6 30.2 1.0 CD1 A:TYR1071 4.6 29.1 1.0 N26 A:DU91201 4.7 37.5 1.0 N A:PRO1034 4.7 35.9 1.0 N07 A:DU91201 4.8 31.4 1.0 CB A:TYR1071 4.8 25.3 1.0 N16 A:DU91201 4.9 53.0 1.0 C A:TYR1071 5.0 37.1 1.0

F.Shirai, A.Mizutani, Y.Yashiroda, T.Tsumura, Y.Kano, Y.Muramatsu, T.Chikada, H.Yuki, H.Niwa, S.Sato, K.Washizuka, Y.Koda, Y.Mazaki, M.K.Jang, H.Yoshida, A.Nagamori, M.Okue, T.Watanabe, K.Kitamura, E.Shitara, T.Honma, T.Umehara, M.Shirouzu, T.Fukami, H.Seimiya, M.Yoshida, H.Koyama. Design and Discovery of An Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor For the Treatment of Colon Cancer. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32202790
DOI: 10.1021/ACS.JMEDCHEM.0C00045