Zinc in PDB 4dvi: Crystal Structure of Tankyrase 1 with IWR2

All present enzymatic activity of Crystal Structure of Tankyrase 1 with IWR2:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 1 with IWR2, PDB code: 4dvi was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.470, 77.940, 146.540, 90.00, 90.00, 90.00
R / Rfree (%)	24.8 / 25.8

The binding sites of Zinc atom in the Crystal Structure of Tankyrase 1 with IWR2 (pdb code 4dvi). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Tankyrase 1 with IWR2, PDB code: 4dvi:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Tankyrase 1 with IWR2


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 IWR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:20.8 occ:1.00 ND1 A:HIS1237 2.2 26.7 1.0 SG A:CYS1234 2.3 25.7 1.0 SG A:CYS1242 2.4 22.5 1.0 SG A:CYS1245 2.4 25.1 1.0 CE1 A:HIS1237 3.0 25.1 1.0 CB A:CYS1234 3.2 25.8 1.0 CB A:CYS1242 3.3 21.4 1.0 CG A:HIS1237 3.3 26.6 1.0 CB A:CYS1245 3.4 23.6 1.0 CB A:HIS1237 3.7 27.1 1.0 N A:HIS1237 4.0 27.7 1.0 N A:CYS1245 4.0 22.4 1.0 O A:HOH1525 4.1 24.6 1.0 NE2 A:HIS1237 4.2 26.2 1.0 CD2 A:HIS1237 4.3 26.5 1.0 CA A:CYS1245 4.4 22.4 1.0 O A:HOH1547 4.4 29.8 1.0 CA A:HIS1237 4.5 27.0 1.0 CA A:CYS1234 4.6 26.9 1.0 CB A:ILE1244 4.7 24.1 1.0 CB A:THR1236 4.7 30.6 1.0 CA A:CYS1242 4.7 21.2 1.0 O A:HOH1536 4.8 27.3 1.0 C A:THR1236 4.9 28.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Tankyrase 1 with IWR2


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 IWR2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:30.8 occ:1.00 SG B:CYS1242 2.2 29.3 1.0 ND1 B:HIS1237 2.3 36.6 1.0 SG B:CYS1245 2.4 28.5 1.0 SG B:CYS1234 2.4 32.0 1.0 CB B:CYS1234 3.0 32.6 1.0 CG B:HIS1237 3.2 36.5 1.0 CE1 B:HIS1237 3.3 35.7 1.0 CB B:CYS1242 3.3 26.9 1.0 CB B:HIS1237 3.4 36.2 1.0 CB B:CYS1245 3.5 27.3 1.0 N B:HIS1237 3.9 36.5 1.0 N B:CYS1245 4.1 27.0 1.0 O B:HOH1569 4.2 29.3 1.0 CA B:HIS1237 4.2 36.4 1.0 CD2 B:HIS1237 4.3 35.6 1.0 O B:HOH1609 4.3 44.7 1.0 NE2 B:HIS1237 4.3 35.5 1.0 CA B:CYS1245 4.4 27.1 1.0 CA B:CYS1234 4.5 33.8 1.0 CB B:THR1236 4.7 35.9 1.0 CA B:CYS1242 4.7 27.5 1.0 CB B:ILE1244 4.7 27.4 1.0 C B:THR1236 4.8 36.5 1.0 O B:HOH1540 5.0 25.6 1.0 C B:HIS1237 5.0 36.0 1.0

H.Gunaydin, Y.Gu, X.Huang. Novel Binding Mode of A Potent and Selective Tankyrase Inhibitor. Plos One V. 7 33740 2012.
ISSN: ESSN 1932-6203
PubMed: 22438990
DOI: 10.1371/JOURNAL.PONE.0033740