Zinc in PDB 4ui3: Crystal Structure of Human Tankyrase 2 in Complex with Ta-26

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26, PDB code: 4ui3 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)	29.78 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.550, 97.990, 118.820, 90.00, 90.00, 90.00
R / Rfree (%)	16.992 / 21.069

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-26 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-26 (pdb code 4ui3). 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-26, PDB code: 4ui3:
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-26


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-26 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2113 b:28.7 occ:1.00 SG A:CYS1081 2.2 25.2 1.0 SG A:CYS1092 2.3 31.1 1.0 ND1 A:HIS1084 2.3 32.8 1.0 SG A:CYS1089 2.3 26.2 1.0 CE1 A:HIS1084 3.2 35.6 1.0 CB A:CYS1081 3.2 27.0 1.0 CB A:CYS1092 3.2 28.3 1.0 CB A:CYS1089 3.2 24.2 1.0 CG A:HIS1084 3.3 33.4 1.0 CB A:HIS1084 3.6 30.8 1.0 N A:HIS1084 3.9 32.4 1.0 N A:CYS1092 4.0 26.1 1.0 O A:HOH3139 4.1 41.0 1.0 CA A:CYS1092 4.2 27.9 1.0 NE2 A:HIS1084 4.3 36.5 1.0 CD2 A:HIS1084 4.3 35.9 1.0 CA A:HIS1084 4.4 30.7 1.0 CB A:VAL1083 4.4 33.1 1.0 CA A:CYS1081 4.6 27.7 1.0 CA A:CYS1089 4.6 23.7 1.0 O A:HOH3129 4.7 25.3 1.0 C A:VAL1083 4.8 33.6 1.0 CB A:ILE1091 4.8 30.6 1.0 CG1 A:VAL1083 4.9 33.4 1.0 N A:VAL1083 4.9 32.0 1.0 CA A:VAL1083 4.9 32.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-26


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-26 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2114 b:24.9 occ:1.00 ND1 B:HIS1084 2.0 28.4 1.0 SG B:CYS1081 2.2 25.4 1.0 SG B:CYS1089 2.3 25.0 1.0 SG B:CYS1092 2.3 24.9 1.0 CE1 B:HIS1084 2.9 29.8 1.0 CG B:HIS1084 3.1 29.3 1.0 CB B:CYS1089 3.2 23.7 1.0 CB B:CYS1092 3.2 23.0 1.0 CB B:CYS1081 3.2 24.2 1.0 CB B:HIS1084 3.5 26.9 1.0 N B:HIS1084 3.9 26.3 1.0 N B:CYS1092 4.0 22.8 1.0 NE2 B:HIS1084 4.0 31.1 1.0 O B:HOH3119 4.1 29.1 1.0 CD2 B:HIS1084 4.2 29.6 1.0 CA B:CYS1092 4.2 22.8 1.0 CA B:HIS1084 4.3 27.0 1.0 CB B:VAL1083 4.4 28.5 1.0 CA B:CYS1089 4.6 24.1 1.0 CA B:CYS1081 4.6 25.6 1.0 C B:VAL1083 4.7 26.7 1.0 CB B:ILE1091 4.7 24.4 1.0 N B:VAL1083 4.9 27.6 1.0 O B:HOH3108 4.9 20.9 1.0 CG1 B:VAL1083 4.9 28.4 1.0 CA B:VAL1083 4.9 27.9 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