Chlorine in PDB 6a84: Tankyrase-2 in Complex with Compound 15D

All present enzymatic activity of Tankyrase-2 in Complex with Compound 15D:
2.4.2.30;

The structure of Tankyrase-2 in Complex with Compound 15D, PDB code: 6a84 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)	17.65 / 1.98
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	66.804, 66.804, 115.905, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.4

The structure of Tankyrase-2 in Complex with Compound 15D also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Tankyrase-2 in Complex with Compound 15D (pdb code 6a84). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Tankyrase-2 in Complex with Compound 15D, PDB code: 6a84:

Chlorine binding site 1 out of 1 in the Tankyrase-2 in Complex with Compound 15D


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tankyrase-2 in Complex with Compound 15D within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1202 b:71.2 occ:1.00 CL1 A:9SU1202 0.0 71.2 1.0 C12 A:9SU1202 1.8 42.8 1.0 C11 A:9SU1202 2.7 35.9 1.0 C14 A:9SU1202 2.7 35.9 1.0 C A:GLY1074 3.0 31.5 1.0 N A:ILE1075 3.1 31.1 1.0 C20 A:9SU1202 3.1 24.0 1.0 CA A:GLY1074 3.2 32.1 1.0 C10 A:9SU1202 3.2 32.2 1.0 CD A:PRO1034 3.4 28.6 1.0 O A:TYR1071 3.5 32.2 1.0 C09 A:9SU1202 3.5 23.9 1.0 O A:GLY1074 3.6 34.3 1.0 CG A:PRO1034 3.7 34.1 1.0 CG1 A:ILE1075 3.8 40.4 1.0 N A:GLY1074 3.8 32.9 1.0 CA A:ILE1075 3.9 35.7 1.0 C17 A:9SU1202 4.0 38.9 1.0 C15 A:9SU1202 4.1 33.6 1.0 CB A:TYR1071 4.3 26.4 1.0 CD2 A:TYR1071 4.3 29.0 1.0 C21 A:9SU1202 4.4 23.0 1.0 C A:TYR1071 4.4 34.6 1.0 CA A:TYR1071 4.5 26.8 1.0 CB A:ILE1075 4.5 37.3 1.0 C16 A:9SU1202 4.6 40.0 1.0 C19 A:9SU1202 4.7 35.7 1.0 C08 A:9SU1202 4.7 26.1 1.0 N A:PRO1034 4.8 29.1 1.0 O A:HOH1387 4.8 35.7 1.0 CG A:TYR1071 4.8 29.9 1.0 N07 A:9SU1202 4.8 30.2 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