Zinc 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:

Bromine	(Br)	4 atoms
Chlorine	(Cl)	23 atoms

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Tankyrase 1 with Iwr-8, PDB code: 4tor:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc 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 Zinc with other atoms in the Zn 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:Zn1401 b:15.3 occ:1.00 ND1 A:HIS1237 2.1 16.4 1.0 SG A:CYS1234 2.3 14.9 1.0 SG A:CYS1242 2.3 14.5 1.0 SG A:CYS1245 2.4 14.4 1.0 HB2 A:HIS1237 2.9 18.2 1.0 HB2 A:CYS1245 3.0 14.8 1.0 CE1 A:HIS1237 3.0 20.1 1.0 CG A:HIS1237 3.1 17.0 1.0 HE1 A:HIS1237 3.1 24.2 1.0 HB2 A:CYS1234 3.2 17.9 1.0 HB2 A:CYS1242 3.2 18.6 1.0 CB A:CYS1234 3.2 14.9 1.0 CB A:CYS1245 3.3 12.3 1.0 H A:HIS1237 3.3 17.4 1.0 H A:CYS1245 3.3 20.1 1.0 CB A:CYS1242 3.3 15.5 1.0 HB3 A:CYS1234 3.4 17.9 1.0 CB A:HIS1237 3.5 15.2 1.0 HB3 A:CYS1242 3.6 18.6 1.0 HB A:ILE1244 3.7 24.9 1.0 HB A:THR1236 3.7 20.6 1.0 HB3 A:CYS1245 4.0 14.8 1.0 N A:HIS1237 4.0 14.6 1.0 N A:CYS1245 4.0 16.7 1.0 NE2 A:HIS1237 4.1 22.1 1.0 O A:HOH1599 4.2 26.9 1.0 CD2 A:HIS1237 4.2 20.7 1.0 CA A:CYS1245 4.2 15.0 1.0 HB3 A:HIS1237 4.3 18.2 1.0 HB3 A:ASP1239 4.3 20.6 1.0 H A:THR1236 4.3 18.9 1.0 CA A:HIS1237 4.3 14.7 1.0 O A:HOH1522 4.4 14.1 1.0 H A:ILE1244 4.5 19.4 1.0 CB A:THR1236 4.7 17.2 1.0 CB A:ILE1244 4.7 20.7 1.0 CA A:CYS1234 4.7 13.4 1.0 HD12 A:ILE1244 4.7 32.4 1.0 HA A:CYS1245 4.7 18.0 1.0 CA A:CYS1242 4.7 15.4 1.0 HA A:CYS1242 4.8 18.5 1.0 H A:ASP1239 4.8 17.2 1.0 H A:CYS1234 4.9 16.0 1.0 N A:THR1236 4.9 15.8 1.0 C A:THR1236 4.9 15.9 1.0 HG22 A:ILE1244 5.0 24.0 1.0 O A:HOH1574 5.0 19.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn1401 b:14.5 occ:1.00 ND1 B:HIS1237 2.0 16.4 1.0 SG B:CYS1245 2.3 16.0 1.0 SG B:CYS1234 2.3 14.3 1.0 SG B:CYS1242 2.3 14.6 1.0 CE1 B:HIS1237 2.9 20.1 1.0 HB2 B:HIS1237 3.0 20.5 1.0 HE1 B:HIS1237 3.0 24.1 1.0 HB2 B:CYS1245 3.0 18.2 1.0 CG B:HIS1237 3.1 18.6 1.0 HB2 B:CYS1234 3.1 16.9 1.0 CB B:CYS1234 3.2 14.0 1.0 HB2 B:CYS1242 3.3 17.4 1.0 CB B:CYS1245 3.3 15.2 1.0 H B:CYS1245 3.3 19.6 1.0 H B:HIS1237 3.3 18.9 1.0 CB B:CYS1242 3.4 14.5 1.0 HB3 B:CYS1234 3.4 16.9 1.0 CB B:HIS1237 3.5 17.1 1.0 HB3 B:CYS1242 3.6 17.4 1.0 HB B:ILE1244 3.7 19.4 1.0 HB B:THR1236 3.7 22.2 1.0 N B:CYS1245 3.9 16.4 1.0 N B:HIS1237 3.9 15.8 1.0 HB3 B:CYS1245 4.0 18.2 1.0 NE2 B:HIS1237 4.1 25.0 1.0 CD2 B:HIS1237 4.2 24.9 1.0 CA B:CYS1245 4.2 15.4 1.0 HB3 B:ASP1239 4.3 19.5 1.0 HB3 B:HIS1237 4.3 20.5 1.0 O B:HOH1643 4.3 26.1 1.0 CA B:HIS1237 4.4 16.9 1.0 H B:THR1236 4.4 18.8 1.0 O B:HOH1527 4.4 14.4 1.0 H B:ILE1244 4.5 18.1 1.0 CA B:CYS1234 4.7 14.3 1.0 HA B:CYS1245 4.7 18.4 1.0 CB B:THR1236 4.7 18.5 1.0 CB B:ILE1244 4.7 16.2 1.0 CA B:CYS1242 4.7 16.2 1.0 HD12 B:ILE1244 4.8 27.8 1.0 HA B:CYS1242 4.8 19.4 1.0 HG22 B:ILE1244 4.9 20.3 1.0 H B:ASP1239 4.9 18.1 1.0 C B:THR1236 4.9 17.7 1.0 H B:CYS1234 4.9 18.6 1.0 H B:LYS1238 5.0 19.7 1.0 N B:THR1236 5.0 15.6 1.0 C B:ILE1244 5.0 17.9 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn1401 b:16.2 occ:1.00 ND1 C:HIS1237 2.1 18.9 1.0 SG C:CYS1234 2.3 17.4 1.0 SG C:CYS1242 2.3 15.6 1.0 SG C:CYS1245 2.3 16.2 1.0 HB2 C:HIS1237 2.9 25.1 1.0 CE1 C:HIS1237 3.0 22.4 1.0 HB2 C:CYS1245 3.0 18.0 1.0 CG C:HIS1237 3.1 20.2 1.0 HE1 C:HIS1237 3.1 26.9 1.0 HB2 C:CYS1234 3.1 18.7 1.0 CB C:CYS1234 3.2 15.6 1.0 HB2 C:CYS1242 3.2 19.5 1.0 H C:CYS1245 3.3 19.0 1.0 CB C:CYS1245 3.3 15.0 1.0 H C:HIS1237 3.3 21.0 1.0 CB C:CYS1242 3.3 16.3 1.0 HB3 C:CYS1234 3.4 18.7 1.0 CB C:HIS1237 3.5 21.0 1.0 HB3 C:CYS1242 3.6 19.5 1.0 HB C:THR1236 3.7 22.1 1.0 HB C:ILE1244 3.8 23.5 1.0 N C:CYS1245 3.9 15.8 1.0 N C:HIS1237 4.0 17.5 1.0 HB3 C:CYS1245 4.0 18.0 1.0 NE2 C:HIS1237 4.1 23.6 1.0 CD2 C:HIS1237 4.2 24.1 1.0 CA C:CYS1245 4.3 15.2 1.0 HB3 C:HIS1237 4.3 25.1 1.0 H C:THR1236 4.3 19.3 1.0 HB3 C:ASP1239 4.3 21.1 1.0 O C:HOH1687 4.3 29.8 1.0 CA C:HIS1237 4.3 19.3 1.0 O C:HOH1535 4.4 15.5 1.0 H C:ILE1244 4.6 20.1 1.0 CB C:THR1236 4.6 18.5 1.0 CA C:CYS1234 4.7 14.3 1.0 HA C:CYS1245 4.7 18.3 1.0 CB C:ILE1244 4.7 19.6 1.0 CA C:CYS1242 4.7 16.8 1.0 HA C:CYS1242 4.8 20.2 1.0 HD12 C:ILE1244 4.8 36.4 1.0 HG22 C:ILE1244 4.9 26.8 1.0 C C:THR1236 4.9 18.7 1.0 H C:CYS1234 4.9 17.6 1.0 N C:THR1236 4.9 16.1 1.0 H C:ASP1239 4.9 20.1 1.0 O C:HOH1604 5.0 20.8 1.0

Zinc 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 Zinc with other atoms in the Zn 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:Zn1401 b:14.6 occ:1.00 ND1 D:HIS1237 2.1 16.7 1.0 SG D:CYS1245 2.3 14.4 1.0 SG D:CYS1242 2.3 14.4 1.0 SG D:CYS1234 2.3 14.3 1.0 HB2 D:HIS1237 2.9 18.1 1.0 CE1 D:HIS1237 3.0 20.4 1.0 HB2 D:CYS1245 3.1 15.3 1.0 CG D:HIS1237 3.1 17.9 1.0 HE1 D:HIS1237 3.1 24.5 1.0 HB2 D:CYS1234 3.1 19.2 1.0 CB D:CYS1234 3.2 16.0 1.0 HB2 D:CYS1242 3.3 16.9 1.0 H D:CYS1245 3.3 19.4 1.0 CB D:CYS1245 3.3 12.8 1.0 H D:HIS1237 3.3 19.3 1.0 CB D:CYS1242 3.3 14.0 1.0 HB3 D:CYS1234 3.4 19.2 1.0 CB D:HIS1237 3.5 15.1 1.0 HB3 D:CYS1242 3.6 16.9 1.0 HB D:ILE1244 3.7 20.5 1.0 HB D:THR1236 3.7 22.3 1.0 N D:HIS1237 4.0 16.1 1.0 N D:CYS1245 4.0 16.1 1.0 HB3 D:CYS1245 4.0 15.3 1.0 NE2 D:HIS1237 4.1 23.6 1.0 CD2 D:HIS1237 4.2 23.6 1.0 O D:HOH1637 4.2 28.0 1.0 HB3 D:HIS1237 4.3 18.1 1.0 CA D:CYS1245 4.3 15.0 1.0 HB3 D:ASP1239 4.3 19.6 1.0 H D:THR1236 4.3 19.4 1.0 CA D:HIS1237 4.3 15.7 1.0 O D:HOH1530 4.4 18.5 1.0 H D:ILE1244 4.5 18.9 1.0 CB D:ILE1244 4.6 17.1 1.0 CA D:CYS1234 4.7 14.8 1.0 CB D:THR1236 4.7 18.6 1.0 HD12 D:ILE1244 4.7 29.6 1.0 HA D:CYS1245 4.7 18.0 1.0 CA D:CYS1242 4.7 14.8 1.0 HA D:CYS1242 4.8 17.7 1.0 H D:ASP1239 4.9 16.9 1.0 H D:CYS1234 4.9 17.2 1.0 C D:THR1236 4.9 17.4 1.0 N D:THR1236 4.9 16.2 1.0 HG22 D:ILE1244 5.0 21.3 1.0 H D:LYS1238 5.0 19.2 1.0 O D:HOH1607 5.0 20.1 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