Zinc in PDB 4ui4: Crystal Structure of Human Tankyrase 2 in Complex with Ta-29

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-29:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-29, PDB code: 4ui4 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)	29.97 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.220, 97.080, 117.410, 90.00, 90.00, 90.00
R / Rfree (%)	17.218 / 23.059

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-29 (pdb code 4ui4). 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-29, PDB code: 4ui4:
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-29


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-29 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2115 b:29.2 occ:1.00 ND1 A:HIS1084 2.2 38.0 1.0 SG A:CYS1081 2.3 30.8 1.0 SG A:CYS1089 2.3 25.4 1.0 SG A:CYS1092 2.4 29.0 1.0 CE1 A:HIS1084 3.1 35.6 1.0 CB A:CYS1081 3.2 31.5 1.0 CB A:CYS1089 3.2 24.8 1.0 CG A:HIS1084 3.3 35.3 1.0 CB A:CYS1092 3.3 28.3 1.0 CB A:HIS1084 3.7 35.1 1.0 N A:HIS1084 3.9 36.9 1.0 N A:CYS1092 4.0 25.9 1.0 NE2 A:HIS1084 4.2 38.3 1.0 CA A:CYS1092 4.3 26.8 1.0 CD2 A:HIS1084 4.3 35.6 1.0 CA A:HIS1084 4.4 35.8 1.0 CB A:VAL1083 4.5 36.3 1.0 CA A:CYS1089 4.6 25.6 1.0 CA A:CYS1081 4.6 32.8 1.0 CB A:ILE1091 4.8 31.5 1.0 C A:VAL1083 4.8 36.8 1.0 N A:VAL1083 4.9 35.7 1.0 CA A:VAL1083 5.0 35.3 1.0 O A:HOH2069 5.0 36.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-29


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-29 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2116 b:29.6 occ:1.00 ND1 B:HIS1084 2.1 30.2 1.0 SG B:CYS1092 2.1 30.5 1.0 SG B:CYS1089 2.3 22.9 1.0 SG B:CYS1081 2.4 30.5 1.0 CE1 B:HIS1084 2.9 30.5 1.0 CB B:CYS1081 3.1 29.9 1.0 CG B:HIS1084 3.2 30.9 1.0 CB B:CYS1089 3.3 22.8 1.0 CB B:CYS1092 3.3 28.7 1.0 CB B:HIS1084 3.6 29.2 1.0 N B:HIS1084 3.9 30.3 1.0 N B:CYS1092 4.0 27.4 1.0 NE2 B:HIS1084 4.1 32.9 1.0 O B:HOH2055 4.1 52.4 1.0 CD2 B:HIS1084 4.2 31.0 1.0 CA B:CYS1092 4.3 28.5 1.0 CA B:HIS1084 4.3 28.7 1.0 CB B:VAL1083 4.5 35.8 1.0 CA B:CYS1081 4.6 29.8 1.0 CA B:CYS1089 4.7 22.8 1.0 C B:VAL1083 4.8 30.7 1.0 CB B:ILE1091 4.8 30.7 1.0 N B:VAL1083 4.9 31.9 1.0 CA B:VAL1083 5.0 32.3 1.0 O B:HOH2054 5.0 33.2 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