Zinc in PDB 4ui8: Crystal Structure of Human Tankyrase 2 in Complex with Ta-55

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55, PDB code: 4ui8 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)	29.17 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.900, 98.290, 120.170, 90.00, 90.00, 90.00
R / Rfree (%)	17.747 / 21.879

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55 (pdb code 4ui8). 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-55, PDB code: 4ui8:
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-55


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-55 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2113 b:24.8 occ:1.00 SG A:CYS1089 2.2 22.7 1.0 ND1 A:HIS1084 2.2 33.4 1.0 SG A:CYS1081 2.3 24.0 1.0 SG A:CYS1092 2.4 22.9 1.0 CE1 A:HIS1084 3.1 36.8 1.0 CB A:CYS1081 3.2 25.7 1.0 CG A:HIS1084 3.2 34.8 1.0 CB A:CYS1089 3.2 22.5 1.0 CB A:CYS1092 3.2 23.0 1.0 CB A:HIS1084 3.5 31.9 1.0 N A:HIS1084 3.8 31.7 1.0 O A:HOH3147 4.0 50.0 1.0 N A:CYS1092 4.1 23.0 1.0 CA A:HIS1084 4.2 30.5 1.0 CA A:CYS1092 4.3 22.7 1.0 NE2 A:HIS1084 4.3 38.1 1.0 CD2 A:HIS1084 4.3 36.1 1.0 CB A:VAL1083 4.5 34.9 1.0 CA A:CYS1081 4.6 26.3 1.0 CA A:CYS1089 4.6 21.9 1.0 C A:VAL1083 4.8 34.0 1.0 O A:HOH3137 4.9 20.4 1.0 N A:VAL1083 4.9 32.1 1.0 CA A:VAL1083 5.0 33.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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-55 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2114 b:19.6 occ:1.00 ND1 B:HIS1084 2.2 24.3 1.0 SG B:CYS1089 2.2 17.1 1.0 SG B:CYS1081 2.3 20.9 1.0 SG B:CYS1092 2.4 20.4 1.0 CE1 B:HIS1084 3.1 24.7 1.0 CB B:CYS1089 3.2 16.9 1.0 CG B:HIS1084 3.2 23.9 1.0 CB B:CYS1081 3.2 22.2 1.0 CB B:CYS1092 3.3 20.2 1.0 CB B:HIS1084 3.6 22.3 1.0 N B:HIS1084 3.9 22.4 1.0 N B:CYS1092 3.9 18.9 1.0 O B:HOH3122 4.0 29.2 1.0 NE2 B:HIS1084 4.2 24.5 1.0 CA B:CYS1092 4.2 19.2 1.0 CD2 B:HIS1084 4.3 23.7 1.0 CB B:VAL1083 4.4 24.4 1.0 CA B:HIS1084 4.4 21.8 1.0 CA B:CYS1089 4.6 17.1 1.0 CA B:CYS1081 4.7 22.4 1.0 C B:VAL1083 4.8 23.0 1.0 O B:HOH3109 4.8 18.5 1.0 CB B:ILE1091 4.8 20.9 1.0 N B:VAL1083 4.9 23.3 1.0 CA B:VAL1083 4.9 23.6 1.0 CG1 B:VAL1083 5.0 24.7 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