Bromine in PDB 4tor: Crystal Structure of Tankyrase 1 with Iwr-8

All present enzymatic activity of Crystal Structure of Tankyrase 1 with Iwr-8:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 1 with Iwr-8, PDB code: 4tor was solved by H.Chen, X.Zhang, L.Lum, C.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.37 / 1.50
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	108.382, 108.382, 122.215, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 20.7

The structure of Crystal Structure of Tankyrase 1 with Iwr-8 also contains other interesting chemical elements:

Zinc	(Zn)	4 atoms
Chlorine	(Cl)	23 atoms

The binding sites of Bromine atom in the Crystal Structure of Tankyrase 1 with Iwr-8 (pdb code 4tor). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Tankyrase 1 with Iwr-8, PDB code: 4tor:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1402 b:89.5 occ:1.00 BR A:IW81402 0.0 89.5 1.0 C02 A:IW81402 1.9 25.7 1.0 C03 A:IW81402 2.5 24.1 1.0 C01 A:IW81402 2.9 20.3 1.0 O A:GLY1196 2.9 17.4 1.0 HA A:PHE1197 3.4 17.8 1.0 O02 A:IW81402 3.4 39.1 1.0 HG13 A:ILE1192 3.4 17.5 1.0 HB3 A:ASP1198 3.4 23.9 1.0 H A:ASP1198 3.5 19.6 1.0 S A:IW81402 3.5 32.8 1.0 HG12 A:ILE1192 3.6 17.5 1.0 HA A:ILE1192 3.6 15.4 1.0 C04 A:IW81402 3.8 22.2 1.0 HB2 A:ASP1198 3.8 23.9 1.0 O01 A:IW81402 3.8 30.4 1.0 N A:ASP1198 3.9 16.3 1.0 HB1 A:ALA1191 3.9 21.6 1.0 HB3 A:ALA1191 3.9 21.6 1.0 CG1 A:ILE1192 4.0 14.6 1.0 C06 A:IW81402 4.0 19.5 1.0 HD2 A:HIS1201 4.0 27.2 1.0 CB A:ASP1198 4.0 20.0 1.0 C A:GLY1196 4.1 15.8 1.0 CA A:PHE1197 4.1 14.8 1.0 C A:PHE1197 4.3 15.2 1.0 N A:ILE1192 4.3 13.5 1.0 CA A:ILE1192 4.4 12.9 1.0 C05 A:IW81402 4.4 20.9 1.0 CB A:ALA1191 4.4 18.0 1.0 C A:ALA1191 4.5 16.5 1.0 N A:PHE1197 4.6 15.2 1.0 CA A:ASP1198 4.6 19.7 1.0 HB3 A:PHE1188 4.6 16.4 1.0 H A:ILE1192 4.6 16.1 1.0 O A:HOH1655 4.6 38.1 1.0 CD2 A:HIS1201 4.7 22.6 1.0 HB2 A:LYS1195 4.7 26.6 1.0 O A:ALA1191 4.7 18.3 1.0 CB A:ILE1192 4.8 13.2 1.0 C07 A:IW81402 4.9 23.7 1.0 HD11 A:ILE1192 4.9 19.9 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1402 b:0.9 occ:1.00 BR B:IW81402 0.0 0.9 1.0 C02 B:IW81402 1.9 27.4 1.0 C03 B:IW81402 2.6 22.4 1.0 HE3 B:LYS1195 2.8 52.7 1.0 C01 B:IW81402 2.9 23.1 1.0 O B:GLY1196 3.0 19.0 1.0 HG13 B:ILE1192 3.3 16.1 1.0 HA B:PHE1197 3.4 18.3 1.0 HG12 B:ILE1192 3.4 16.1 1.0 O02 B:IW81402 3.4 33.6 1.0 HA B:ILE1192 3.5 18.8 1.0 HB3 B:ASP1198 3.5 24.6 1.0 S B:IW81402 3.6 27.3 1.0 H B:ASP1198 3.6 20.2 1.0 HG3 B:LYS1195 3.7 39.9 1.0 HB3 B:ALA1191 3.7 17.8 1.0 HB1 B:ALA1191 3.7 17.8 1.0 CE B:LYS1195 3.7 43.9 1.0 O01 B:IW81402 3.8 25.3 1.0 HB2 B:ASP1198 3.8 24.6 1.0 CG1 B:ILE1192 3.8 13.4 1.0 C04 B:IW81402 3.8 22.6 1.0 HE2 B:LYS1195 3.9 52.7 1.0 N B:ASP1198 3.9 16.8 1.0 C06 B:IW81402 4.0 20.1 1.0 C B:GLY1196 4.1 17.6 1.0 HD2 B:HIS1201 4.1 26.1 1.0 CB B:ASP1198 4.1 20.5 1.0 HG2 B:LYS1195 4.1 39.9 1.0 CB B:ALA1191 4.1 14.9 1.0 CA B:PHE1197 4.1 15.2 1.0 CG B:LYS1195 4.2 33.2 1.0 N B:ILE1192 4.2 15.1 1.0 CA B:ILE1192 4.2 15.7 1.0 C B:PHE1197 4.3 16.0 1.0 C05 B:IW81402 4.4 21.3 1.0 CD B:LYS1195 4.4 41.5 1.0 H B:ILE1192 4.4 18.2 1.0 C B:ALA1191 4.5 16.2 1.0 HD3 B:LYS1195 4.5 49.9 1.0 HB3 B:PHE1188 4.5 16.8 1.0 N B:PHE1197 4.5 15.2 1.0 CA B:ASP1198 4.7 18.3 1.0 HZ1 B:LYS1195 4.7 53.5 1.0 CB B:ILE1192 4.7 13.7 1.0 CD2 B:HIS1201 4.7 21.8 1.0 NZ B:LYS1195 4.7 44.6 1.0 HD11 B:ILE1192 4.8 18.3 1.0 O B:ALA1191 4.8 17.8 1.0 HZ2 B:LYS1195 4.9 53.5 1.0 HB2 B:ALA1191 4.9 17.8 1.0 CD1 B:ILE1192 4.9 15.3 1.0 C07 B:IW81402 5.0 25.8 1.0 CA B:ALA1191 5.0 15.6 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1402 b:0.6 occ:1.00 BR C:IW81402 0.0 0.6 1.0 C02 C:IW81402 1.9 31.1 1.0 C03 C:IW81402 2.6 24.4 1.0 C01 C:IW81402 2.9 27.4 1.0 O C:GLY1196 3.0 19.7 1.0 HD2 C:LYS1195 3.2 30.4 0.5 HE3 C:LYS1195 3.3 33.5 0.5 HA C:PHE1197 3.3 18.7 1.0 HG13 C:ILE1192 3.4 18.7 1.0 HG12 C:ILE1192 3.4 18.7 1.0 O02 C:IW81402 3.5 33.8 1.0 HA C:ILE1192 3.5 19.5 1.0 S C:IW81402 3.6 28.9 1.0 HB3 C:ASP1198 3.6 24.6 1.0 H C:ASP1198 3.6 20.8 1.0 HB3 C:ALA1191 3.8 21.9 1.0 HB1 C:ALA1191 3.8 21.9 1.0 O01 C:IW81402 3.8 25.4 1.0 C04 C:IW81402 3.8 22.4 1.0 CG1 C:ILE1192 3.8 15.6 1.0 HG3 C:LYS1195 3.8 25.0 0.5 HB2 C:ASP1198 3.9 24.6 1.0 CD C:LYS1195 3.9 25.4 0.5 N C:ASP1198 3.9 17.3 1.0 C06 C:IW81402 4.0 23.5 1.0 CE C:LYS1195 4.0 27.9 0.5 C C:GLY1196 4.1 19.3 1.0 CA C:PHE1197 4.1 15.6 1.0 CB C:ASP1198 4.1 20.5 1.0 HD2 C:HIS1201 4.2 26.4 1.0 CA C:ILE1192 4.2 16.2 1.0 CB C:ALA1191 4.2 18.3 1.0 N C:ILE1192 4.2 15.7 1.0 C C:PHE1197 4.3 15.7 1.0 CG C:LYS1195 4.3 20.9 0.5 C05 C:IW81402 4.4 22.8 1.0 C C:ALA1191 4.4 16.0 1.0 HE2 C:LYS1195 4.4 33.5 0.5 H C:ILE1192 4.5 18.9 1.0 HB3 C:PHE1188 4.5 16.0 1.0 HG2 C:LYS1195 4.5 25.0 0.5 N C:PHE1197 4.5 19.0 1.0 CB C:ILE1192 4.7 13.7 1.0 O C:ALA1191 4.7 17.2 1.0 CA C:ASP1198 4.7 19.6 1.0 HD3 C:LYS1195 4.8 30.4 0.5 CD2 C:HIS1201 4.8 22.0 1.0 HD11 C:ILE1192 4.9 19.1 1.0 C07 C:IW81402 4.9 22.3 1.0 HG23 C:ILE1192 5.0 16.8 1.0 HB2 C:ALA1191 5.0 21.9 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Tankyrase 1 with Iwr-8


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Tankyrase 1 with Iwr-8 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1402 b:0.7 occ:1.00 BR D:IW81402 0.0 0.7 1.0 C02 D:IW81402 1.9 28.6 1.0 C03 D:IW81402 2.5 23.9 1.0 C01 D:IW81402 2.9 24.1 1.0 O D:GLY1196 2.9 17.5 1.0 HE3 D:LYS1195 3.0 50.6 1.0 HB3 D:ASP1198 3.4 22.5 1.0 O02 D:IW81402 3.4 36.5 1.0 HA D:PHE1197 3.4 18.9 1.0 HG13 D:ILE1192 3.5 18.6 1.0 HG12 D:ILE1192 3.5 18.6 1.0 H D:ASP1198 3.5 19.2 1.0 S D:IW81402 3.5 30.7 1.0 HG3 D:LYS1195 3.6 35.9 1.0 HA D:ILE1192 3.6 18.0 1.0 HB2 D:ASP1198 3.8 22.5 1.0 O01 D:IW81402 3.8 29.6 1.0 C04 D:IW81402 3.8 22.4 1.0 HB1 D:ALA1191 3.8 20.2 1.0 N D:ASP1198 3.8 16.0 1.0 HB3 D:ALA1191 3.9 20.2 1.0 CE D:LYS1195 3.9 42.1 1.0 HD2 D:HIS1201 4.0 25.8 1.0 CG1 D:ILE1192 4.0 15.5 1.0 CB D:ASP1198 4.0 18.8 1.0 C06 D:IW81402 4.0 20.2 1.0 C D:GLY1196 4.0 16.5 1.0 CA D:PHE1197 4.1 15.7 1.0 C D:PHE1197 4.2 16.4 1.0 HE2 D:LYS1195 4.3 50.6 1.0 CG D:LYS1195 4.3 29.9 1.0 CB D:ALA1191 4.3 16.9 1.0 N D:ILE1192 4.4 14.1 1.0 HG2 D:LYS1195 4.4 35.9 1.0 CA D:ILE1192 4.4 15.0 1.0 C05 D:IW81402 4.4 20.2 1.0 HD2 D:LYS1195 4.5 44.7 1.0 C D:ALA1191 4.5 15.2 1.0 CD D:LYS1195 4.5 37.2 1.0 CA D:ASP1198 4.5 17.7 1.0 N D:PHE1197 4.5 15.2 1.0 H D:ILE1192 4.6 16.9 1.0 CD2 D:HIS1201 4.6 21.5 1.0 HB3 D:PHE1188 4.7 15.8 1.0 O D:ALA1191 4.7 17.4 1.0 CB D:ILE1192 4.8 14.0 1.0 HZ3 D:LYS1195 4.9 53.3 1.0 NZ D:LYS1195 4.9 44.4 1.0 C07 D:IW81402 4.9 26.2 1.0 HZ1 D:LYS1195 4.9 53.3 1.0 HD11 D:ILE1192 4.9 20.9 1.0

O.Kulak, H.Chen, B.Holohan, X.Wu, H.He, D.Borek, Z.Otwinowski, K.Yamaguchi, L.A.Garofalo, Z.Ma, W.Wright, C.Chen, J.W.Shay, X.Zhang, L.Lum. Disruption of Wnt/ Beta-Catenin Signaling and Telomeric Shortening Are Inextricable Consequences of Tankyrase Inhibition in Human Cells. Mol.Cell.Biol. 2015.
ISSN: ESSN 1098-5549
PubMed: 25939383
DOI: 10.1128/MCB.00392-15