Zinc in PDB 4oa7: Crystal Structure of TANKYRASE1 in Complex with IWR1

All present enzymatic activity of Crystal Structure of TANKYRASE1 in Complex with IWR1:
2.4.2.30;

The structure of Crystal Structure of TANKYRASE1 in Complex with IWR1, PDB code: 4oa7 was solved by X.Zhang, H.Huawei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.41 / 2.30
Space group	P 62
Cell size a, b, c (Å), α, β, γ (°)	107.936, 107.936, 121.921, 90.00, 90.00, 120.00
R / Rfree (%)	22.5 / 28.3

The binding sites of Zinc atom in the Crystal Structure of TANKYRASE1 in Complex with IWR1 (pdb code 4oa7). 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 TANKYRASE1 in Complex with IWR1, PDB code: 4oa7:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of TANKYRASE1 in Complex with IWR1


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 TANKYRASE1 in Complex with IWR1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:36.3 occ:1.00 SG A:CYS1245 2.3 36.4 1.0 SG A:CYS1234 2.3 34.4 1.0 SG A:CYS1242 2.4 28.3 1.0 ND1 A:HIS1237 2.4 34.0 1.0 CB A:CYS1234 3.1 27.5 1.0 CB A:CYS1245 3.3 29.0 1.0 CG A:HIS1237 3.3 35.9 1.0 CB A:CYS1242 3.4 31.8 1.0 CE1 A:HIS1237 3.4 32.9 1.0 CB A:HIS1237 3.5 36.7 1.0 N A:HIS1237 3.9 36.6 1.0 N A:CYS1245 4.0 37.8 1.0 O A:HOH1540 4.2 25.8 1.0 CA A:CYS1245 4.3 33.1 1.0 CA A:HIS1237 4.3 36.3 1.0 CD2 A:HIS1237 4.5 34.3 1.0 O A:HOH1521 4.5 33.7 1.0 NE2 A:HIS1237 4.5 35.1 1.0 CA A:CYS1234 4.6 32.4 1.0 CB A:THR1236 4.6 33.5 1.0 CB A:ILE1244 4.7 39.5 1.0 CA A:CYS1242 4.8 34.7 1.0 C A:THR1236 4.9 37.9 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of TANKYRASE1 in Complex with IWR1


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 TANKYRASE1 in Complex with IWR1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:41.1 occ:1.00 SG B:CYS1234 2.3 40.2 1.0 SG B:CYS1245 2.4 37.4 1.0 ND1 B:HIS1237 2.4 42.4 1.0 SG B:CYS1242 2.5 38.1 1.0 CB B:CYS1234 3.1 39.2 1.0 CG B:HIS1237 3.3 45.3 1.0 CB B:HIS1237 3.4 47.1 1.0 CE1 B:HIS1237 3.5 43.3 1.0 CB B:CYS1242 3.5 43.4 1.0 CB B:CYS1245 3.5 32.8 1.0 N B:HIS1237 3.8 47.5 1.0 N B:CYS1245 4.1 40.4 1.0 CA B:HIS1237 4.2 48.9 1.0 O B:HOH1526 4.4 24.4 1.0 CA B:CYS1245 4.4 38.1 1.0 CD2 B:HIS1237 4.5 45.6 1.0 NE2 B:HIS1237 4.5 40.6 1.0 CA B:CYS1234 4.6 40.5 1.0 CB B:ILE1244 4.6 46.1 1.0 CB B:THR1236 4.6 38.4 1.0 O B:HOH1518 4.6 37.6 1.0 C B:THR1236 4.9 48.6 1.0 CA B:CYS1242 4.9 43.9 1.0 N B:THR1236 5.0 45.1 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of TANKYRASE1 in Complex with IWR1


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 TANKYRASE1 in Complex with IWR1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1401 b:43.1 occ:1.00 O C:HOH1582 1.9 56.1 1.0 SG C:CYS1234 2.3 43.4 1.0 SG C:CYS1245 2.4 36.6 1.0 SG C:CYS1242 2.7 40.6 1.0 ND1 C:HIS1237 2.8 45.7 1.0 CB C:CYS1234 3.1 37.5 1.0 CB C:HIS1237 3.3 47.5 1.0 CG C:HIS1237 3.4 47.0 1.0 CB C:CYS1245 3.5 35.5 1.0 CB C:CYS1242 3.6 40.9 1.0 N C:HIS1237 3.7 46.6 1.0 CE1 C:HIS1237 3.9 46.6 1.0 CA C:HIS1237 4.1 48.0 1.0 N C:CYS1245 4.3 40.5 1.0 CB C:THR1236 4.4 39.4 1.0 CA C:CYS1245 4.5 41.5 1.0 CA C:CYS1234 4.6 41.0 1.0 C C:THR1236 4.7 47.1 1.0 CD2 C:HIS1237 4.7 47.6 1.0 N C:THR1236 4.8 39.4 1.0 CA C:THR1236 4.9 45.8 1.0 C C:HIS1237 4.9 50.1 1.0 NE2 C:HIS1237 4.9 41.3 1.0 CB C:ILE1244 4.9 37.8 1.0 C C:CYS1234 4.9 43.3 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of TANKYRASE1 in Complex with IWR1


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 TANKYRASE1 in Complex with IWR1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1401 b:42.1 occ:1.00 SG D:CYS1245 2.3 34.4 1.0 ND1 D:HIS1237 2.3 36.7 1.0 SG D:CYS1242 2.5 35.3 1.0 SG D:CYS1234 2.5 40.5 1.0 CG D:HIS1237 3.2 36.9 1.0 CB D:CYS1234 3.3 34.4 1.0 CE1 D:HIS1237 3.3 36.2 1.0 CB D:CYS1245 3.4 33.6 1.0 CB D:CYS1242 3.4 35.3 1.0 CB D:HIS1237 3.4 38.8 1.0 N D:HIS1237 3.9 39.4 1.0 N D:CYS1245 4.0 38.6 1.0 CA D:HIS1237 4.2 38.5 1.0 CA D:CYS1245 4.3 38.5 1.0 CD2 D:HIS1237 4.4 37.5 1.0 NE2 D:HIS1237 4.4 40.6 1.0 CB D:THR1236 4.6 35.9 1.0 CB D:ILE1244 4.7 40.2 1.0 O D:HOH1525 4.7 38.5 1.0 CA D:CYS1234 4.7 42.8 1.0 O D:HOH1506 4.8 42.9 1.0 CA D:CYS1242 4.8 43.9 1.0 C D:THR1236 4.9 39.1 1.0

X.Zhang, H.Huawei. Crystal Structure of TANKYRASE1 in Complex with IWR1 To Be Published.