Zinc in PDB 4ufy: Crystal Structure of Human Tankyrase 2 in Complex with Ta-13

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-13:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-13, PDB code: 4ufy was solved by T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.85 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.340, 98.250, 119.550, 90.00, 90.00, 90.00
R / Rfree (%)	16.727 / 19.125

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-13 (pdb code 4ufy). 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 Human Tankyrase 2 in Complex with Ta-13, PDB code: 4ufy:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-13


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 2 in Complex with Ta-13 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:23.0 occ:1.00 ND1 A:HIS1084 2.2 23.1 1.0 SG A:CYS1081 2.3 22.4 1.0 SG A:CYS1092 2.3 24.9 1.0 SG A:CYS1089 2.3 22.7 1.0 CE1 A:HIS1084 3.0 26.9 1.0 CG A:HIS1084 3.2 26.3 1.0 CB A:CYS1092 3.2 23.1 1.0 CB A:CYS1081 3.2 22.4 1.0 CB A:CYS1089 3.3 20.6 1.0 CB A:HIS1084 3.6 25.9 1.0 N A:HIS1084 3.9 26.8 1.0 N A:CYS1092 4.0 21.7 1.0 O A:HOH3192 4.2 33.6 1.0 NE2 A:HIS1084 4.2 26.2 1.0 CA A:CYS1092 4.2 22.5 1.0 CD2 A:HIS1084 4.3 24.9 1.0 O A:HOH3185 4.3 38.9 1.0 CA A:HIS1084 4.4 25.5 1.0 CB A:VAL1083 4.4 30.7 1.0 CA A:CYS1081 4.7 22.4 1.0 CA A:CYS1089 4.7 19.8 1.0 CB A:ILE1091 4.8 24.3 1.0 C A:VAL1083 4.8 30.9 1.0 O A:HOH3179 4.9 26.7 1.0 N A:VAL1083 4.9 29.3 1.0 CG1 A:VAL1083 4.9 32.6 1.0 CA A:VAL1083 4.9 30.1 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-13


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 2 in Complex with Ta-13 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:19.1 occ:1.00 ND1 B:HIS1084 2.1 22.1 1.0 SG B:CYS1092 2.3 20.7 1.0 SG B:CYS1089 2.3 18.6 1.0 SG B:CYS1081 2.3 17.9 1.0 CE1 B:HIS1084 3.0 22.3 1.0 CG B:HIS1084 3.1 22.4 1.0 CB B:CYS1081 3.3 18.5 1.0 CB B:CYS1092 3.3 19.3 1.0 CB B:CYS1089 3.3 17.2 1.0 CB B:HIS1084 3.5 21.2 1.0 N B:HIS1084 3.9 22.9 1.0 N B:CYS1092 4.0 18.8 1.0 NE2 B:HIS1084 4.1 23.7 1.0 O B:HOH3160 4.2 26.0 1.0 O B:HOH3149 4.2 32.7 1.0 CD2 B:HIS1084 4.2 23.6 1.0 CA B:CYS1092 4.2 18.2 1.0 CA B:HIS1084 4.4 21.6 1.0 CB B:VAL1083 4.4 24.4 1.0 CA B:CYS1081 4.7 18.5 1.0 CA B:CYS1089 4.7 16.2 1.0 CB B:ILE1091 4.8 21.2 1.0 C B:VAL1083 4.8 24.0 1.0 N B:VAL1083 4.9 23.2 1.0 CG1 B:VAL1083 4.9 25.0 1.0 CA B:VAL1083 4.9 24.0 1.0 O B:HOH3142 4.9 21.4 1.0

A.Nathubhai, T.Haikarainen, P.C.Hayward, S.Munoz-Descalzo, A.S.Thompson, M.D.Lloyd, L.Lehtio, M.D.Threadgill. Structure-Activity Relationships of 2-Arylquinazolin-4-Ones As Highly Selective and Potent Inhibitors of the Tankyrases. Eur.J.Med.Chem. V. 118 316 2016.
ISSN: ISSN 0223-5234
PubMed: 27163581
DOI: 10.1016/J.EJMECH.2016.04.041