Zinc in PDB 5ety: Crystal Structure of Human Tankyrase-1 Bound to K-756

All present enzymatic activity of Crystal Structure of Human Tankyrase-1 Bound to K-756:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase-1 Bound to K-756, PDB code: 5ety was solved by Y.Takahashi, H.Miyagi, M.Suzuki, J.Saito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.90
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	158.846, 74.680, 84.603, 90.00, 90.00, 90.00
R / Rfree (%)	25.5 / 30.5

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase-1 Bound to K-756 (pdb code 5ety). 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 Human Tankyrase-1 Bound to K-756, PDB code: 5ety:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Human Tankyrase-1 Bound to K-756


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 Human Tankyrase-1 Bound to K-756 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1401 b:65.5 occ:1.00 SG A:CYS1245 1.9 61.7 1.0 ND1 A:HIS1237 2.2 73.2 1.0 SG A:CYS1242 2.2 67.6 1.0 SG A:CYS1234 2.5 72.0 1.0 CE1 A:HIS1237 2.9 73.0 1.0 CB A:CYS1245 3.1 57.1 1.0 CB A:CYS1242 3.1 63.1 1.0 CG A:HIS1237 3.3 76.4 1.0 CB A:CYS1234 3.5 67.8 1.0 CB A:HIS1237 3.8 77.5 1.0 N A:CYS1245 3.8 55.9 1.0 CA A:CYS1245 4.0 55.8 1.0 NE2 A:HIS1237 4.1 76.3 1.0 N A:HIS1237 4.3 76.9 1.0 CD2 A:HIS1237 4.4 78.4 1.0 CA A:CYS1242 4.6 62.6 1.0 CA A:HIS1237 4.7 78.8 1.0 CB A:THR1236 4.8 76.0 1.0 CA A:CYS1234 5.0 68.3 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Human Tankyrase-1 Bound to K-756


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 Human Tankyrase-1 Bound to K-756 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1401 b:70.1 occ:1.00 SG B:CYS1245 1.8 58.9 1.0 ND1 B:HIS1237 2.2 67.5 1.0 SG B:CYS1242 2.4 62.7 1.0 SG B:CYS1234 2.5 68.2 1.0 CE1 B:HIS1237 2.9 66.8 1.0 CB B:CYS1245 3.0 53.4 1.0 CB B:CYS1242 3.3 59.8 1.0 CG B:HIS1237 3.4 71.9 1.0 CB B:CYS1234 3.4 67.0 1.0 CB B:HIS1237 3.9 74.1 1.0 N B:CYS1245 3.9 53.2 1.0 CA B:CYS1245 4.0 51.9 1.0 NE2 B:HIS1237 4.1 70.5 1.0 N B:HIS1237 4.2 73.4 1.0 O B:HOH1510 4.3 34.6 1.0 CD2 B:HIS1237 4.4 73.4 1.0 CB B:THR1236 4.6 71.3 1.0 CA B:HIS1237 4.7 75.6 1.0 CA B:CYS1242 4.8 60.6 1.0 CA B:CYS1234 4.9 69.1 1.0 OG1 B:THR1236 4.9 69.1 1.0 C B:THR1236 4.9 75.6 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Human Tankyrase-1 Bound to K-756


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 Human Tankyrase-1 Bound to K-756 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1401 b:50.1 occ:1.00 ND1 C:HIS1237 2.0 56.1 1.0 SG C:CYS1245 2.2 50.2 1.0 SG C:CYS1242 2.3 54.1 1.0 SG C:CYS1234 2.3 56.5 1.0 CE1 C:HIS1237 2.9 56.6 1.0 CG C:HIS1237 3.1 58.7 1.0 CB C:CYS1242 3.1 53.6 1.0 CB C:CYS1245 3.4 48.6 1.0 CB C:CYS1234 3.5 56.2 1.0 CB C:HIS1237 3.5 60.0 1.0 N C:HIS1237 4.0 59.7 1.0 NE2 C:HIS1237 4.1 58.9 1.0 CD2 C:HIS1237 4.2 60.1 1.0 N C:CYS1245 4.2 50.0 1.0 CA C:HIS1237 4.4 61.6 1.0 CA C:CYS1245 4.4 48.7 1.0 CA C:CYS1242 4.6 53.8 1.0 CB C:THR1236 4.8 59.9 1.0 CA C:CYS1234 4.9 56.4 1.0 C C:THR1236 4.9 61.2 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Human Tankyrase-1 Bound to K-756


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 Human Tankyrase-1 Bound to K-756 within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1401 b:48.8 occ:1.00 ND1 D:HIS1237 2.0 58.2 1.0 SG D:CYS1245 2.3 46.5 1.0 SG D:CYS1242 2.3 51.5 1.0 SG D:CYS1234 2.3 54.8 1.0 CE1 D:HIS1237 2.9 59.0 1.0 CG D:HIS1237 3.0 60.9 1.0 CB D:CYS1242 3.2 49.9 1.0 CB D:HIS1237 3.5 61.7 1.0 CB D:CYS1245 3.5 43.8 1.0 CB D:CYS1234 3.5 54.9 1.0 NE2 D:HIS1237 4.0 61.3 1.0 N D:HIS1237 4.0 61.3 1.0 CD2 D:HIS1237 4.1 62.4 1.0 N D:CYS1245 4.2 44.7 1.0 CA D:HIS1237 4.4 63.3 1.0 CA D:CYS1245 4.5 43.5 1.0 CA D:CYS1242 4.6 49.8 1.0 CB D:THR1236 4.8 61.4 1.0 C D:THR1236 4.9 62.3 1.0 CA D:CYS1234 4.9 55.8 1.0

R.Okada-Iwasaki, Y.Takahashi, Y.Watanabe, H.Ishida, J.Saito, R.Nakai, A.Asai. The Discovery and Characterization of K-756, A Novel Wnt/ Beta-Catenin Pathway Inhibitor Targeting Tankyrase Mol.Cancer Ther. V. 15 1525 2016.
ISSN: ESSN 1538-8514
PubMed: 27196752
DOI: 10.1158/1535-7163.MCT-15-0938