Zinc in PDB 4ui5: Crystal Structure of Human Tankyrase 2 in Complex with Ta-41

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-41:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-41, PDB code: 4ui5 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 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.100, 98.340, 118.730, 90.00, 90.00, 90.00
R / Rfree (%)	16.263 / 19.522

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-41 (pdb code 4ui5). 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-41, PDB code: 4ui5:
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-41


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-41 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2113 b:22.2 occ:1.00 ND1 A:HIS1084 2.2 23.2 1.0 SG A:CYS1092 2.3 22.4 1.0 SG A:CYS1081 2.3 22.4 1.0 SG A:CYS1089 2.3 21.0 1.0 CE1 A:HIS1084 3.0 25.1 1.0 CB A:CYS1092 3.2 21.2 1.0 CG A:HIS1084 3.3 25.7 1.0 CB A:CYS1081 3.3 21.6 1.0 CB A:CYS1089 3.3 19.4 1.0 CB A:HIS1084 3.7 24.1 1.0 N A:HIS1084 3.9 25.2 1.0 N A:CYS1092 4.0 19.9 1.0 O A:HOH3206 4.2 32.5 1.0 NE2 A:HIS1084 4.2 24.9 1.0 CA A:CYS1092 4.2 20.7 1.0 CD2 A:HIS1084 4.3 24.1 1.0 CB A:VAL1083 4.4 28.7 1.0 CA A:HIS1084 4.4 24.2 1.0 CA A:CYS1089 4.7 18.5 1.0 CA A:CYS1081 4.7 21.7 1.0 C A:VAL1083 4.8 28.8 1.0 CB A:ILE1091 4.8 25.8 1.0 CG1 A:VAL1083 4.9 30.6 1.0 N A:VAL1083 4.9 27.2 1.0 CA A:VAL1083 4.9 28.2 1.0 O A:HOH3194 4.9 25.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-41


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-41 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2114 b:18.9 occ:1.00 ND1 B:HIS1084 2.1 20.3 1.0 SG B:CYS1089 2.3 18.9 1.0 SG B:CYS1092 2.3 20.0 1.0 SG B:CYS1081 2.4 17.8 1.0 CE1 B:HIS1084 3.0 21.6 1.0 CG B:HIS1084 3.2 20.8 1.0 CB B:CYS1089 3.3 16.0 1.0 CB B:CYS1081 3.3 18.1 1.0 CB B:CYS1092 3.3 19.2 1.0 CB B:HIS1084 3.6 20.1 1.0 N B:HIS1084 3.9 21.5 1.0 N B:CYS1092 4.0 18.3 1.0 NE2 B:HIS1084 4.2 21.4 1.0 O B:HOH3185 4.2 25.6 1.0 O B:HOH3175 4.2 33.2 1.0 CA B:CYS1092 4.2 18.9 1.0 CD2 B:HIS1084 4.3 21.4 1.0 CA B:HIS1084 4.3 20.0 1.0 CB B:VAL1083 4.4 23.4 1.0 CA B:CYS1089 4.6 15.4 1.0 CA B:CYS1081 4.7 19.1 1.0 CB B:ILE1091 4.8 19.6 1.0 C B:VAL1083 4.8 23.2 1.0 O B:HOH3161 4.9 17.5 1.0 N B:VAL1083 4.9 21.8 1.0 CG1 B:VAL1083 4.9 23.1 1.0 CA B:VAL1083 4.9 23.2 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