Zinc in PDB 4uhg: Crystal Structure of Human Tankyrase 2 in Complex with Ta-21

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-21:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-21, PDB code: 4uhg 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)	29.95 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.990, 98.530, 119.800, 90.00, 90.00, 90.00
R / Rfree (%)	17.514 / 20.362

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-21 (pdb code 4uhg). 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-21, PDB code: 4uhg:
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-21


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-21 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:20.6 occ:1.00 SG A:CYS1081 2.2 19.7 1.0 ND1 A:HIS1084 2.2 24.2 1.0 SG A:CYS1089 2.3 20.6 1.0 SG A:CYS1092 2.3 22.4 1.0 CE1 A:HIS1084 3.1 26.3 1.0 CB A:CYS1081 3.2 20.4 1.0 CG A:HIS1084 3.3 25.6 1.0 CB A:CYS1092 3.3 21.5 1.0 CB A:CYS1089 3.3 18.8 1.0 CB A:HIS1084 3.6 23.8 1.0 N A:HIS1084 3.9 25.2 1.0 N A:CYS1092 4.0 20.4 1.0 O A:HOH3233 4.2 33.1 1.0 CA A:CYS1092 4.2 21.0 1.0 NE2 A:HIS1084 4.2 26.7 1.0 O A:HOH3222 4.3 33.7 1.0 CA A:HIS1084 4.3 24.3 1.0 CD2 A:HIS1084 4.3 25.8 1.0 CB A:VAL1083 4.4 28.4 1.0 CA A:CYS1081 4.7 20.7 1.0 CA A:CYS1089 4.7 17.8 1.0 C A:VAL1083 4.8 28.1 1.0 CG1 A:VAL1083 4.9 29.1 1.0 CB A:ILE1091 4.9 23.8 1.0 O A:HOH3213 4.9 21.5 1.0 N A:VAL1083 4.9 27.4 1.0 CA A:VAL1083 4.9 27.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-21


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-21 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:15.5 occ:1.00 ND1 B:HIS1084 2.1 18.3 1.0 SG B:CYS1081 2.3 14.4 1.0 SG B:CYS1089 2.3 16.2 1.0 SG B:CYS1092 2.4 16.6 1.0 CE1 B:HIS1084 3.1 18.9 1.0 CG B:HIS1084 3.1 18.5 1.0 CB B:CYS1081 3.2 15.4 1.0 CB B:CYS1092 3.3 15.7 1.0 CB B:CYS1089 3.3 14.5 1.0 CB B:HIS1084 3.5 17.8 1.0 N B:HIS1084 3.9 19.3 1.0 N B:CYS1092 4.0 14.7 1.0 NE2 B:HIS1084 4.2 18.8 1.0 O B:HOH3197 4.2 22.1 1.0 CD2 B:HIS1084 4.3 19.2 1.0 O B:HOH3180 4.3 31.9 1.0 CA B:CYS1092 4.3 15.2 1.0 CA B:HIS1084 4.3 18.0 1.0 CB B:VAL1083 4.4 20.4 1.0 CA B:CYS1089 4.7 13.9 1.0 CA B:CYS1081 4.7 15.8 1.0 C B:VAL1083 4.8 20.3 1.0 CB B:ILE1091 4.8 17.4 1.0 O B:HOH3169 4.9 17.0 1.0 N B:VAL1083 4.9 20.1 1.0 CA B:VAL1083 4.9 20.3 1.0 CG1 B:VAL1083 4.9 21.1 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