Zinc in PDB 4ufu: Crystal Structure of Human Tankyrase 2 in Complex with Ta-12

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12, PDB code: 4ufu 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)	29.04 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.410, 98.620, 118.410, 90.00, 90.00, 90.00
R / Rfree (%)	16.896 / 21.366

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-12 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-12 (pdb code 4ufu). 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-12, PDB code: 4ufu:
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-12


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-12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:43.3 occ:1.00 SG A:CYS1089 2.3 37.2 1.0 ND1 A:HIS1084 2.3 50.1 1.0 SG A:CYS1092 2.3 44.5 1.0 SG A:CYS1081 2.3 41.1 1.0 CG A:HIS1084 3.1 45.9 1.0 CB A:CYS1081 3.2 42.0 1.0 CB A:CYS1089 3.2 30.7 1.0 CE1 A:HIS1084 3.3 50.4 1.0 CB A:CYS1092 3.3 41.8 1.0 CB A:HIS1084 3.4 43.1 1.0 N A:HIS1084 3.8 42.4 1.0 N A:CYS1092 4.0 36.4 1.0 CA A:HIS1084 4.2 41.8 1.0 CA A:CYS1092 4.3 39.8 1.0 CB A:VAL1083 4.3 48.0 1.0 CD2 A:HIS1084 4.3 48.7 1.0 NE2 A:HIS1084 4.3 46.2 1.0 CA A:CYS1089 4.6 33.8 1.0 CA A:CYS1081 4.6 42.8 1.0 C A:VAL1083 4.7 47.9 1.0 CA A:VAL1083 4.9 48.1 1.0 CG1 A:VAL1083 4.9 50.7 1.0 CB A:ILE1091 4.9 44.2 1.0 N A:VAL1083 4.9 47.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-12


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-12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:41.5 occ:1.00 ND1 B:HIS1084 2.2 45.5 1.0 SG B:CYS1089 2.3 36.7 1.0 SG B:CYS1081 2.3 40.6 1.0 SG B:CYS1092 2.4 43.2 1.0 CE1 B:HIS1084 3.1 45.7 1.0 CB B:CYS1089 3.2 34.3 1.0 CG B:HIS1084 3.2 44.2 1.0 CB B:CYS1081 3.3 41.1 1.0 CB B:CYS1092 3.3 39.9 1.0 CB B:HIS1084 3.6 40.1 1.0 N B:HIS1084 3.8 44.6 1.0 N B:CYS1092 4.0 38.1 1.0 CA B:CYS1092 4.2 39.1 1.0 NE2 B:HIS1084 4.3 42.9 1.0 CA B:HIS1084 4.3 41.7 1.0 CD2 B:HIS1084 4.3 42.3 1.0 CB B:VAL1083 4.4 51.8 1.0 CA B:CYS1089 4.6 35.7 1.0 CA B:CYS1081 4.7 43.3 1.0 C B:VAL1083 4.7 47.3 1.0 N B:VAL1083 4.8 48.4 1.0 CB B:ILE1091 4.8 40.1 1.0 O B:HOH2056 4.9 40.7 1.0 CA B:VAL1083 4.9 49.6 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