Zinc in PDB 5aeh: Crystal Structure of Human Tankyrase 2 in Complex with OD332

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with OD332:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD332, PDB code: 5aeh was solved by A.Ignatev, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.85 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.130, 76.070, 147.900, 90.00, 90.00, 90.00
R / Rfree (%)	21.603 / 27.066

The structure of Crystal Structure of Human Tankyrase 2 in Complex with OD332 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with OD332 (pdb code 5aeh). 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 OD332, PDB code: 5aeh:
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 OD332


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 OD332 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1173 b:30.9 occ:1.00 SG A:CYS1092 2.1 30.9 1.0 SG A:CYS1081 2.2 30.9 1.0 ND1 A:HIS1084 2.3 38.1 1.0 SG A:CYS1089 2.3 29.7 1.0 CB A:CYS1081 3.2 28.4 1.0 CE1 A:HIS1084 3.2 39.3 1.0 CG A:HIS1084 3.2 37.9 1.0 CB A:CYS1089 3.3 29.8 1.0 CB A:CYS1092 3.4 30.6 1.0 CB A:HIS1084 3.6 35.0 1.0 N A:HIS1084 3.9 32.8 1.0 O A:HOH2096 4.0 34.1 1.0 N A:CYS1092 4.0 28.2 1.0 O A:HOH2093 4.3 41.4 1.0 NE2 A:HIS1084 4.3 39.0 1.0 CA A:HIS1084 4.3 30.6 1.0 CA A:CYS1092 4.3 28.2 1.0 CD2 A:HIS1084 4.3 38.9 1.0 CB A:VAL1083 4.5 37.6 1.0 CA A:CYS1081 4.6 29.1 1.0 CA A:CYS1089 4.7 31.2 1.0 CB A:ILE1091 4.7 30.6 1.0 C A:VAL1083 4.8 37.0 1.0 N A:VAL1083 4.9 38.9 1.0 CA A:VAL1083 5.0 36.8 1.0 O A:HOH2088 5.0 31.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with OD332


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 OD332 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1173 b:34.5 occ:1.00 SG B:CYS1092 2.0 28.4 1.0 ND1 B:HIS1084 2.2 43.6 1.0 SG B:CYS1089 2.3 29.9 1.0 SG B:CYS1081 2.4 34.1 1.0 CE1 B:HIS1084 3.0 43.1 1.0 CB B:CYS1081 3.1 35.2 1.0 CB B:CYS1089 3.2 30.0 1.0 CB B:CYS1092 3.2 31.6 1.0 CG B:HIS1084 3.3 40.2 1.0 CB B:HIS1084 3.7 40.3 1.0 N B:CYS1092 3.8 31.7 1.0 N B:HIS1084 3.9 41.7 1.0 O B:HOH2082 4.0 36.5 1.0 CA B:CYS1092 4.1 27.5 1.0 NE2 B:HIS1084 4.1 40.6 1.0 CD2 B:HIS1084 4.3 41.6 1.0 CA B:HIS1084 4.4 39.5 1.0 CB B:VAL1083 4.5 44.9 1.0 CA B:CYS1081 4.6 35.5 1.0 CA B:CYS1089 4.6 29.6 1.0 CB B:ILE1091 4.8 32.8 1.0 C B:VAL1083 4.9 45.0 1.0 O B:HOH2075 4.9 23.4 1.0 N B:VAL1083 4.9 44.1 1.0 C B:ILE1091 5.0 30.8 1.0 CA B:VAL1083 5.0 42.4 1.0

T.Haikarainen, J.Waaler, A.Ignatev, Y.Nkizinkiko, H.Venkannagari, E.Obaji, S.Krauss, L.Lehtio. Development and Structural Analysis of Adenosine Site Binding Tankyrase Inhibitors. Bioorg.Med.Chem.Lett. V. 26 328 2016.
ISSN: ISSN 0960-894X
PubMed: 26706174
DOI: 10.1016/J.BMCL.2015.12.018