Zinc in PDB 4avu: Crystal Structure of Human Tankyrase 2 in Complex with 6(5H)- Phenanthridinone

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 6(5H)- Phenanthridinone:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 6(5H)- Phenanthridinone, PDB code: 4avu 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)	67.17 / 2.40
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.370, 96.690, 116.330, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.4

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 6(5H)- Phenanthridinone (pdb code 4avu). 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 6(5H)- Phenanthridinone, PDB code: 4avu:
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 6(5H)- Phenanthridinone


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 6(5H)- Phenanthridinone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:20.5 occ:1.00 ND1 A:HIS1084 2.2 26.6 1.0 SG A:CYS1081 2.3 19.4 1.0 SG A:CYS1089 2.3 16.0 1.0 SG A:CYS1092 2.4 19.9 1.0 CE1 A:HIS1084 3.1 26.9 1.0 CB A:CYS1081 3.1 19.2 1.0 CG A:HIS1084 3.2 26.6 1.0 CB A:CYS1089 3.3 17.3 1.0 CB A:CYS1092 3.3 18.6 1.0 CB A:HIS1084 3.5 26.0 1.0 N A:HIS1084 3.7 27.4 1.0 N A:CYS1092 4.0 18.2 1.0 CA A:CYS1092 4.2 18.4 1.0 CA A:HIS1084 4.2 26.6 1.0 NE2 A:HIS1084 4.3 26.8 1.0 CD2 A:HIS1084 4.3 26.2 1.0 CB A:VAL1083 4.4 25.8 1.0 CA A:CYS1081 4.5 20.0 1.0 CA A:CYS1089 4.6 17.9 1.0 C A:VAL1083 4.7 27.9 1.0 CB A:ILE1091 4.8 20.4 1.0 CA A:VAL1083 4.9 25.8 1.0 N A:VAL1083 4.9 24.6 1.0 CG1 A:VAL1083 4.9 25.2 1.0 C A:CYS1081 4.9 20.7 1.0 O A:HOH2051 4.9 26.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 6(5H)- Phenanthridinone


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 6(5H)- Phenanthridinone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:20.1 occ:1.00 ND1 B:HIS1084 2.2 22.1 1.0 SG B:CYS1092 2.2 18.9 1.0 SG B:CYS1089 2.3 16.4 1.0 SG B:CYS1081 2.3 18.7 1.0 CE1 B:HIS1084 3.1 22.1 1.0 CB B:CYS1081 3.1 19.5 1.0 CB B:CYS1089 3.2 14.9 1.0 CG B:HIS1084 3.2 21.6 1.0 CB B:CYS1092 3.3 18.1 1.0 CB B:HIS1084 3.6 21.2 1.0 N B:HIS1084 3.8 21.7 1.0 N B:CYS1092 4.0 17.0 1.0 CA B:CYS1092 4.2 17.8 1.0 NE2 B:HIS1084 4.2 22.7 1.0 CA B:HIS1084 4.3 21.3 1.0 CB B:VAL1083 4.3 22.0 1.0 CD2 B:HIS1084 4.3 21.8 1.0 CA B:CYS1081 4.5 19.6 1.0 CA B:CYS1089 4.6 14.1 1.0 C B:VAL1083 4.7 21.2 1.0 N B:VAL1083 4.8 20.8 1.0 CA B:VAL1083 4.8 20.8 1.0 CB B:ILE1091 4.9 17.1 1.0 CG1 B:VAL1083 5.0 21.1 1.0 O B:HOH2044 5.0 17.9 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