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

Enzymatic activity of Tankyrase-2 in Complex with Rk-582

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

Protein crystallography data

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

Other elements in 6kro:

The structure of Tankyrase-2 in Complex with Rk-582 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 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 6kro

Go back to Fluorine Binding Sites List in 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

Reference:

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
Page generated: Thu Aug 1 21:53:28 2024

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