Fluorine in PDB 7ce4: TANKYRASE2 Catalytic Domain in Complex with K-476

All present enzymatic activity of TANKYRASE2 Catalytic Domain in Complex with K-476:
2.4.2.30;

The structure of TANKYRASE2 Catalytic Domain in Complex with K-476, PDB code: 7ce4 was solved by Y.Takahashi, M.Suzuki, J.Saito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.09 / 1.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.534, 66.534, 116.815, 90, 90, 90
R / Rfree (%)	17.3 / 20.3

The structure of TANKYRASE2 Catalytic Domain in Complex with K-476 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the TANKYRASE2 Catalytic Domain in Complex with K-476 (pdb code 7ce4). 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 TANKYRASE2 Catalytic Domain in Complex with K-476, PDB code: 7ce4:

Fluorine binding site 1 out of 1 in the TANKYRASE2 Catalytic Domain in Complex with K-476


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of TANKYRASE2 Catalytic Domain in Complex with K-476 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1204 b:24.7 occ:1.00 F1 A:KK61204 0.0 24.7 1.0 C29 A:KK61204 1.3 24.9 1.0 C30 A:KK61204 2.3 21.8 1.0 C28 A:KK61204 2.4 21.1 1.0 C31 A:KK61204 2.8 21.0 1.0 CE1 A:TYR1071 3.3 20.6 1.0 N6 A:KK61204 3.5 20.5 1.0 CD1 A:TYR1071 3.5 19.2 1.0 OE1 B:GLU1138 3.5 35.1 1.0 C23 A:KK61204 3.6 22.6 1.0 C27 A:KK61204 3.6 21.5 1.0 O B:HOH1207 3.6 31.0 1.0 CZ A:TYR1071 3.8 21.0 1.0 CB A:TYR1060 4.0 18.4 1.0 CD B:GLU1138 4.1 25.7 1.0 C26 A:KK61204 4.1 21.7 1.0 CG A:TYR1071 4.2 19.5 1.0 CG A:LYS1067 4.2 18.4 1.0 OH A:TYR1071 4.2 24.5 1.0 CD A:LYS1067 4.3 22.0 1.0 CE2 A:TYR1071 4.5 22.3 1.0 CD2 A:TYR1060 4.6 21.9 1.0 CD2 A:TYR1071 4.7 20.4 1.0 OE2 B:GLU1138 4.7 28.1 1.0 CG B:GLU1138 4.7 24.9 1.0 O A:HOH1329 4.7 28.8 1.0 CG A:TYR1060 4.8 19.5 1.0 O A:LYS1067 4.8 16.0 1.0 CB A:ALA1062 4.9 17.6 1.0 O A:PHE1061 5.0 17.1 1.0 C A:TYR1060 5.0 18.0 1.0

H.Kinosada, R.Okada-Iwasaki, K.Kunieda, M.Suzuki-Imaizumi, Y.Takahashi, H.Miyagi, M.Suzuki, K.Motosawa, M.Watanabe, M.Mie, T.Ishii, H.Ishida, J.I.Saito, R.Nakai. The Dual Pocket Binding Novel Tankyrase Inhibitor K-476 Enhances the Efficacy of Immune Checkpoint Inhibitor By Attracting CD8 + T Cells to Tumors. Am J Cancer Res V. 11 264 2021.
ISSN: ISSN 2156-6976
PubMed: 33520373