Fluorine in PDB 5zqr: Tankyrase-2 in Complex with Compound 40C

All present enzymatic activity of Tankyrase-2 in Complex with Compound 40C:
2.4.2.30;

The structure of Tankyrase-2 in Complex with Compound 40C, PDB code: 5zqr was solved by H.Niwa, F.Shirai, S.Sato, N.Yoshimoto, 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)	36.50 / 1.75
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.728, 66.728, 115.224, 90.00, 90.00, 90.00
R / Rfree (%)	16.3 / 19

The structure of Tankyrase-2 in Complex with Compound 40C also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Tankyrase-2 in Complex with Compound 40C (pdb code 5zqr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tankyrase-2 in Complex with Compound 40C, PDB code: 5zqr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Tankyrase-2 in Complex with Compound 40C


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 Compound 40C within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:26.0 occ:1.00 F13 A:9H91202 0.0 26.0 1.0 C12 A:9H91202 1.3 29.4 1.0 C14 A:9H91202 2.3 25.1 1.0 C11 A:9H91202 2.3 17.1 1.0 C10 A:9H91202 3.0 16.7 1.0 C09 A:9H91202 3.1 15.2 1.0 CD A:PRO1034 3.3 22.5 1.0 N A:ILE1075 3.4 28.3 1.0 C24 A:9H91202 3.4 17.8 1.0 C A:GLY1074 3.4 25.9 1.0 CA A:GLY1074 3.5 27.9 1.0 C15 A:9H91202 3.6 36.0 1.0 C18 A:9H91202 3.6 27.3 1.0 CG1 A:ILE1075 3.7 34.7 1.0 CG A:PRO1034 3.7 29.1 1.0 O A:TYR1071 3.9 22.0 1.0 O A:GLY1074 4.0 26.0 1.0 C17 A:9H91202 4.1 28.0 1.0 CA A:ILE1075 4.1 30.6 1.0 N A:GLY1074 4.3 24.5 1.0 C08 A:9H91202 4.3 16.6 1.0 CD1 A:TYR1071 4.4 21.4 1.0 C23 A:9H91202 4.4 21.5 1.0 CB A:ILE1075 4.5 34.4 1.0 CD1 A:ILE1075 4.6 37.9 1.0 C25 A:9H91202 4.6 18.1 1.0 CB A:TYR1071 4.6 17.9 1.0 N19 A:9H91202 4.6 25.4 1.0 F16 A:9H91202 4.6 36.7 1.0 N A:PRO1034 4.7 23.2 1.0 N07 A:9H91202 4.7 18.9 1.0 O A:HOH1394 4.8 29.5 1.0 C A:TYR1071 4.8 24.2 1.0 CA A:TYR1071 4.9 20.3 1.0

Fluorine binding site 2 out of 2 in the Tankyrase-2 in Complex with Compound 40C


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tankyrase-2 in Complex with Compound 40C within 5.0Å range: probe atom residue distance (Å) B Occ A:F1202 b:36.7 occ:1.00 F16 A:9H91202 0.0 36.7 1.0 C15 A:9H91202 1.3 36.0 1.0 C14 A:9H91202 2.3 25.1 1.0 C17 A:9H91202 2.4 28.0 1.0 C12 A:9H91202 3.6 29.4 1.0 C18 A:9H91202 3.6 27.3 1.0 CE2 A:PHE1035 3.8 45.0 1.0 CZ A:PHE1035 3.9 52.4 1.0 C11 A:9H91202 4.1 17.1 1.0 O A:HOH1394 4.2 29.5 1.0 O A:HOH1414 4.2 56.8 1.0 F13 A:9H91202 4.6 26.0 1.0 N19 A:9H91202 4.9 25.4 1.0

F.Shirai, T.Tsumura, Y.Yashiroda, H.Yuki, H.Niwa, S.Sato, T.Chikada, Y.Koda, K.Washizuka, N.Yoshimoto, M.Abe, T.Onuki, Y.Mazaki, C.Hirama, T.Fukami, H.Watanabe, T.Honma, T.Umehara, M.Shirouzu, M.Okue, Y.Kano, T.Watanabe, K.Kitamura, E.Shitara, Y.Muramatsu, H.Yoshida, A.Mizutani, H.Seimiya, M.Yoshida, H.Koyama. Discovery of Novel Spiroindoline Derivatives As Selective Tankyrase Inhibitors. J. Med. Chem. V. 62 3407 2019.
ISSN: ISSN 1520-4804
PubMed: 30883102
DOI: 10.1021/ACS.JMEDCHEM.8B01888