Zinc in PDB 7kkn: Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib

The structure of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib, PDB code: 7kkn was solved by K.S.Gajiwala, K.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	21.52 / 1.48
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.66, 113.86, 83.35, 90, 91.03, 90
R / Rfree (%)	18.4 / 21.5

The structure of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Zinc atom in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib (pdb code 7kkn). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib, PDB code: 7kkn:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn9001 b:15.4 occ:0.90 ND1 A:HIS1237 2.2 19.1 1.0 SG A:CYS1242 2.3 17.4 1.0 SG A:CYS1245 2.3 17.8 1.0 SG A:CYS1234 2.3 16.0 1.0 CE1 A:HIS1237 3.1 19.3 1.0 CG A:HIS1237 3.2 18.7 1.0 CB A:CYS1234 3.2 13.7 1.0 CB A:CYS1242 3.3 13.2 1.0 CB A:CYS1245 3.3 14.4 1.0 CB A:HIS1237 3.5 16.2 1.0 N A:HIS1237 3.9 17.5 1.0 N A:CYS1245 4.0 15.0 1.0 O A:HOH9325 4.2 19.4 1.0 CA A:CYS1245 4.2 14.2 1.0 NE2 A:HIS1237 4.3 19.0 1.0 CD2 A:HIS1237 4.3 19.6 1.0 CA A:HIS1237 4.4 16.1 1.0 CB A:THR1236 4.5 24.1 1.0 O A:HOH9146 4.5 23.5 1.0 CA A:CYS1242 4.7 13.0 1.0 CA A:CYS1234 4.7 12.9 1.0 C A:THR1236 4.9 23.0 1.0 O A:HOH9360 4.9 29.8 1.0 CB A:ILE1244 4.9 17.3 1.0 N A:THR1236 5.0 20.3 1.0 CA A:THR1236 5.0 19.6 1.0 O A:HOH9155 5.0 18.4 1.0

Zinc binding site 2 out of 4 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn9001 b:13.2 occ:0.90 ND1 B:HIS1237 2.1 17.5 1.0 SG B:CYS1242 2.3 14.6 1.0 SG B:CYS1234 2.3 13.3 1.0 SG B:CYS1245 2.4 16.2 1.0 CE1 B:HIS1237 3.0 16.6 1.0 CG B:HIS1237 3.2 17.1 1.0 CB B:CYS1234 3.2 11.6 1.0 CB B:CYS1242 3.3 10.8 1.0 CB B:CYS1245 3.3 12.8 1.0 CB B:HIS1237 3.6 15.4 1.0 N B:HIS1237 3.9 16.6 1.0 N B:CYS1245 4.0 11.3 1.0 NE2 B:HIS1237 4.2 16.4 1.0 CD2 B:HIS1237 4.3 17.7 1.0 CA B:CYS1245 4.3 12.0 1.0 CA B:HIS1237 4.3 15.0 1.0 O B:HOH9176 4.4 20.4 1.0 O B:HOH9142 4.4 22.9 1.0 CB B:THR1236 4.5 18.3 1.0 CA B:CYS1234 4.6 11.5 1.0 CA B:CYS1242 4.7 11.4 1.0 CB B:ILE1244 4.8 16.3 1.0 C B:THR1236 4.8 21.1 1.0 O B:HOH9205 4.9 17.1 1.0 CA B:THR1236 5.0 16.3 1.0

Zinc binding site 3 out of 4 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn9001 b:28.6 occ:0.90 SG C:CYS1234 2.1 31.7 1.0 SG C:CYS1245 2.2 33.6 1.0 ND1 C:HIS1237 2.3 36.1 1.0 SG C:CYS1242 2.4 24.8 1.0 CB C:CYS1234 3.0 27.7 1.0 CB C:CYS1245 3.2 28.6 1.0 CE1 C:HIS1237 3.2 35.9 1.0 CG C:HIS1237 3.3 35.0 1.0 CB C:CYS1242 3.4 20.9 1.0 CB C:HIS1237 3.6 31.8 1.0 N C:CYS1245 3.9 25.0 1.0 N C:HIS1237 3.9 33.6 1.0 CA C:CYS1245 4.1 26.9 1.0 CA C:HIS1237 4.4 31.9 1.0 NE2 C:HIS1237 4.4 36.4 1.0 CD2 C:HIS1237 4.4 36.8 1.0 CA C:CYS1234 4.5 28.0 1.0 CB C:THR1236 4.5 48.2 1.0 CB C:ILE1244 4.7 25.3 1.0 C C:THR1236 4.8 38.6 1.0 O C:HOH9106 4.8 24.2 1.0 CA C:CYS1242 4.9 20.2 1.0 C C:CYS1234 4.9 37.4 1.0 N C:THR1236 5.0 37.1 1.0 C C:ILE1244 5.0 25.8 1.0 CA C:THR1236 5.0 36.4 1.0

Zinc binding site 4 out of 4 in the Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of the Catalytic Domain of Tankyrase 1 in Complex with Talazoparib within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn9001 b:17.5 occ:0.90 ND1 D:HIS1237 2.1 20.1 1.0 SG D:CYS1234 2.2 17.2 1.0 SG D:CYS1245 2.3 20.9 1.0 SG D:CYS1242 2.3 16.9 1.0 CE1 D:HIS1237 3.0 21.1 1.0 CG D:HIS1237 3.2 20.1 1.0 CB D:CYS1234 3.2 14.8 1.0 CB D:CYS1245 3.3 17.0 1.0 CB D:CYS1242 3.3 14.2 1.0 CB D:HIS1237 3.6 17.2 1.0 N D:HIS1237 4.0 19.6 1.0 N D:CYS1245 4.0 16.1 1.0 O D:HOH9193 4.2 17.4 1.0 NE2 D:HIS1237 4.2 21.2 1.0 CA D:CYS1245 4.3 16.7 1.0 CD2 D:HIS1237 4.3 21.3 1.0 CA D:HIS1237 4.4 17.3 1.0 O D:HOH9163 4.5 32.2 1.0 CB D:THR1236 4.6 27.6 1.0 CA D:CYS1234 4.6 15.5 1.0 CA D:CYS1242 4.7 13.1 1.0 CB D:ILE1244 4.8 18.3 1.0 C D:THR1236 4.9 24.5 1.0 O D:HOH9134 5.0 19.7 1.0

K.Ryan, B.Bolanos, M.Smith, P.Palde, P.D.Cuenca, T.L.Vanarsdale, S.Niessen, L.Zhang, D.Behenna, M.A.Ornelas, K.T.Tran, S.Kaiser, L.Lum, A.Stewart, K.S.Gajiwala. Dissecting the Molecular Determinants of Clinical PARP1 Inhibitor Selectivity For TANKYRASE1. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33361107
DOI: 10.1074/JBC.RA120.016573