Zinc in PDB 4bs4: Crystal Structure of Human Tankyrase 2 in Complex with 4'-Isopropylflavone

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Isopropylflavone:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Isopropylflavone, PDB code: 4bs4 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)	45.92 / 1.89
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.850, 97.720, 118.390, 90.00, 90.00, 90.00
R / Rfree (%)	17.413 / 21.411

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4'-Isopropylflavone (pdb code 4bs4). 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 4'-Isopropylflavone, PDB code: 4bs4:
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 4'-Isopropylflavone


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 4'-Isopropylflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn2162 b:20.8 occ:1.00 SG A:CYS1081 2.2 19.8 1.0 ND1 A:HIS1084 2.3 22.3 1.0 SG A:CYS1089 2.3 18.8 1.0 SG A:CYS1092 2.4 20.5 1.0 CB A:CYS1081 3.2 19.6 1.0 CB A:CYS1092 3.2 20.7 1.0 CE1 A:HIS1084 3.2 24.6 1.0 CG A:HIS1084 3.2 24.2 1.0 CB A:CYS1089 3.3 16.9 1.0 CB A:HIS1084 3.5 22.0 1.0 N A:HIS1084 3.8 22.7 1.0 N A:CYS1092 4.0 18.0 1.0 CA A:CYS1092 4.2 18.8 1.0 O A:HOH2124 4.2 29.2 1.0 CA A:HIS1084 4.3 22.5 1.0 NE2 A:HIS1084 4.3 25.6 1.0 CD2 A:HIS1084 4.3 24.4 1.0 CB A:VAL1083 4.5 23.4 1.0 CA A:CYS1081 4.6 20.3 1.0 CA A:CYS1089 4.7 16.6 1.0 C A:VAL1083 4.8 23.7 1.0 O A:HOH2117 4.9 17.2 1.0 N A:VAL1083 4.9 22.9 1.0 CB A:ILE1091 4.9 19.9 1.0 CA A:VAL1083 5.0 23.6 1.0 CG1 A:VAL1083 5.0 22.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4'-Isopropylflavone


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 4'-Isopropylflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn2162 b:15.4 occ:1.00 ND1 B:HIS1084 2.1 17.8 1.0 SG B:CYS1089 2.2 13.2 1.0 SG B:CYS1081 2.3 15.6 1.0 SG B:CYS1092 2.3 16.3 1.0 CE1 B:HIS1084 3.0 18.4 1.0 CG B:HIS1084 3.1 19.1 1.0 CB B:CYS1089 3.2 13.4 1.0 CB B:CYS1092 3.3 15.5 1.0 CB B:CYS1081 3.3 15.1 1.0 CB B:HIS1084 3.5 18.4 1.0 N B:HIS1084 3.9 17.5 1.0 N B:CYS1092 4.0 14.4 1.0 NE2 B:HIS1084 4.2 20.0 1.0 CA B:CYS1092 4.2 14.7 1.0 O B:HOH2108 4.2 24.0 1.0 CD2 B:HIS1084 4.3 20.4 1.0 CA B:HIS1084 4.3 17.5 1.0 CB B:VAL1083 4.4 19.1 1.0 CA B:CYS1089 4.6 12.9 1.0 CA B:CYS1081 4.7 15.7 1.0 C B:VAL1083 4.7 19.2 1.0 CB B:ILE1091 4.8 15.8 1.0 N B:VAL1083 4.8 18.4 1.0 O B:HOH2098 4.8 11.6 1.0 CA B:VAL1083 4.9 18.5 1.0 CG1 B:VAL1083 4.9 19.5 1.0

M.Narwal, J.Koivunen, T.Haikarainen, E.Obaji, O.E.Legala, H.Venkannagari, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Discovery of Tankyrase Inhibiting Flavones with Increased Potency and Isoenzyme Selectivity. J.Med.Chem. V. 56 7880 2013.
ISSN: ISSN 0022-2623
PubMed: 24116873
DOI: 10.1021/JM401463Y