Zinc in PDB 4avw: Crystal Structure of Human Tankyrase 2 in Complex with Tiq-A

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Tiq-A, PDB code: 4avw 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)	66.90 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.570, 97.990, 117.950, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 22.8

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


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 Tiq-A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2163 b:21.7 occ:1.00 ND1 A:HIS1084 2.2 21.9 1.0 SG A:CYS1081 2.2 19.4 1.0 SG A:CYS1092 2.3 20.5 1.0 SG A:CYS1089 2.4 18.4 1.0 CE1 A:HIS1084 3.1 23.0 1.0 CB A:CYS1081 3.2 20.9 1.0 CG A:HIS1084 3.2 23.0 1.0 CB A:CYS1089 3.2 18.2 1.0 CB A:CYS1092 3.2 20.1 1.0 CB A:HIS1084 3.5 22.4 1.0 N A:HIS1084 3.9 23.1 1.0 N A:CYS1092 3.9 19.5 1.0 CA A:CYS1092 4.2 20.3 1.0 NE2 A:HIS1084 4.2 22.9 1.0 CD2 A:HIS1084 4.3 22.9 1.0 CA A:HIS1084 4.3 22.8 1.0 CB A:VAL1083 4.6 22.9 1.0 CA A:CYS1081 4.6 21.1 1.0 CA A:CYS1089 4.6 17.8 1.0 CB A:ILE1091 4.8 21.9 1.0 C A:VAL1083 4.8 23.3 1.0 O A:HOH2087 4.9 21.4 1.0 N A:VAL1083 4.9 23.5 1.0 C A:ILE1091 5.0 20.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Tiq-A


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 Tiq-A within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2163 b:18.1 occ:1.00 ND1 B:HIS1084 2.1 22.1 1.0 SG B:CYS1089 2.2 14.8 1.0 SG B:CYS1081 2.3 18.8 1.0 SG B:CYS1092 2.3 18.8 1.0 CE1 B:HIS1084 3.0 22.2 1.0 CG B:HIS1084 3.2 21.3 1.0 CB B:CYS1081 3.2 18.9 1.0 CB B:CYS1092 3.2 18.2 1.0 CB B:CYS1089 3.3 15.2 1.0 CB B:HIS1084 3.6 20.3 1.0 N B:CYS1092 3.9 17.6 1.0 N B:HIS1084 4.0 19.6 1.0 O B:HOH2060 4.0 23.1 1.0 NE2 B:HIS1084 4.1 21.4 1.0 CA B:CYS1092 4.2 17.3 1.0 CD2 B:HIS1084 4.3 21.9 1.0 CB B:VAL1083 4.4 19.8 1.0 CA B:HIS1084 4.4 20.5 1.0 CA B:CYS1081 4.6 19.2 1.0 CA B:CYS1089 4.7 15.4 1.0 CB B:ILE1091 4.7 16.5 1.0 O B:HOH2057 4.8 14.3 1.0 CG1 B:VAL1083 4.8 19.1 1.0 C B:VAL1083 4.8 20.1 1.0 N B:VAL1083 4.9 20.4 1.0 CA B:VAL1083 5.0 20.1 1.0 C B:ILE1091 5.0 17.5 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