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

Enzymatic activity of Tankyrase-2 in Complex with Compound 40C

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

Protein crystallography data

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

Other elements in 5zqr:

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

Zinc (Zn) 1 atom

Fluorine Binding Sites:

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 5zqr

Go back to Fluorine Binding Sites List in 5zqr
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 5zqr

Go back to Fluorine Binding Sites List in 5zqr
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

Reference:

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
Page generated: Sun Dec 13 12:43:53 2020

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