Zinc in PDB 4bj9: Crystal Structure of Human Tankyrase 2 in Complex with Eb-47

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Eb-47:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Eb-47, PDB code: 4bj9 was solved by T.Haikarainen, M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.98 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.560, 97.780, 120.030, 90.00, 90.00, 90.00
R / Rfree (%)	17.133 / 19.719

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Eb-47 (pdb code 4bj9). 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 Eb-47, PDB code: 4bj9:
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 Eb-47


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 Eb-47 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:34.3 occ:1.00 SG A:CYS1089 2.3 29.5 1.0 SG A:CYS1081 2.3 32.3 1.0 ND1 A:HIS1084 2.3 44.9 1.0 SG A:CYS1092 2.3 33.4 1.0 CE1 A:HIS1084 3.1 48.2 1.0 CB A:CYS1081 3.2 34.5 1.0 CG A:HIS1084 3.2 45.9 1.0 CB A:CYS1092 3.2 32.9 1.0 CB A:CYS1089 3.3 28.3 1.0 CB A:HIS1084 3.5 41.3 1.0 N A:HIS1084 3.8 40.0 1.0 N A:CYS1092 4.0 30.3 1.0 O A:HOH3145 4.1 41.6 1.0 NE2 A:HIS1084 4.2 50.8 1.0 CA A:CYS1092 4.2 30.8 1.0 CD2 A:HIS1084 4.2 48.9 1.0 CA A:HIS1084 4.3 40.6 1.0 CB A:VAL1083 4.5 45.4 1.0 CA A:CYS1081 4.6 34.4 1.0 CA A:CYS1089 4.7 28.8 1.0 C A:VAL1083 4.8 45.6 1.0 N A:VAL1083 4.9 42.0 1.0 CB A:ILE1091 4.9 34.9 1.0 CA A:VAL1083 4.9 43.2 1.0 CG1 A:VAL1083 5.0 45.7 1.0 O A:HOH3133 5.0 33.3 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Eb-47


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 Eb-47 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:31.1 occ:1.00 SG B:CYS1089 2.2 28.9 1.0 ND1 B:HIS1084 2.3 36.2 1.0 SG B:CYS1092 2.3 33.7 1.0 SG B:CYS1081 2.4 32.4 1.0 CE1 B:HIS1084 3.1 36.6 1.0 CB B:CYS1089 3.2 29.8 1.0 CB B:CYS1092 3.2 29.5 1.0 CG B:HIS1084 3.2 36.3 1.0 CB B:CYS1081 3.3 31.8 1.0 CB B:HIS1084 3.6 35.3 1.0 N B:HIS1084 3.9 34.9 1.0 N B:CYS1092 4.0 28.6 1.0 CA B:CYS1092 4.2 27.9 1.0 O B:HOH3104 4.2 35.8 1.0 NE2 B:HIS1084 4.3 36.3 1.0 CD2 B:HIS1084 4.3 35.5 1.0 CA B:HIS1084 4.4 34.6 1.0 CB B:VAL1083 4.4 36.7 1.0 CA B:CYS1089 4.6 28.2 1.0 CA B:CYS1081 4.7 33.3 1.0 CB B:ILE1091 4.7 30.7 1.0 C B:VAL1083 4.8 35.0 1.0 O B:HOH3093 4.8 32.6 1.0 N B:VAL1083 4.9 35.0 1.0 CA B:VAL1083 4.9 37.5 1.0 CG1 B:VAL1083 5.0 38.9 1.0

T.Haikarainen, M.Narwal, P.Joensuu, L.Lehtio. Evaluation and Structural Basis For the Inhibition of Tankyrases By Parp Inhibitors Acs Med.Chem.Lett. V. 5 18 2014.
ISSN: ISSN 1948-5875
PubMed: 24900770
DOI: 10.1021/ML400292S