Zinc in PDB 4l0t: Tankyrase 2 in Complex with 4'-Nitro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 4'-Nitro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 4'-Nitro Flavone, PDB code: 4l0t was solved by M.Narwal, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.89 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.980, 98.350, 118.690, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 22.5

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 4'-Nitro Flavone (pdb code 4l0t). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase 2 in Complex with 4'-Nitro Flavone, PDB code: 4l0t:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 4'-Nitro Flavone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase 2 in Complex with 4'-Nitro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1203 b:25.4 occ:1.00 SG A:CYS1081 2.2 20.2 1.0 SG A:CYS1089 2.3 21.6 1.0 SG A:CYS1092 2.3 26.3 1.0 ND1 A:HIS1084 2.4 26.1 1.0 CB A:CYS1092 3.2 23.5 1.0 CB A:CYS1081 3.2 22.8 1.0 CB A:CYS1089 3.2 19.6 1.0 CE1 A:HIS1084 3.3 27.9 1.0 CG A:HIS1084 3.3 28.2 1.0 CB A:HIS1084 3.6 26.3 1.0 O A:HOH1386 3.9 34.6 1.0 N A:HIS1084 3.9 26.9 1.0 N A:CYS1092 3.9 20.6 1.0 CA A:CYS1092 4.2 22.5 1.0 CA A:HIS1084 4.4 26.1 1.0 NE2 A:HIS1084 4.4 30.7 1.0 CD2 A:HIS1084 4.4 29.4 1.0 CB A:VAL1083 4.5 30.0 1.0 CA A:CYS1089 4.6 19.3 1.0 CA A:CYS1081 4.6 24.2 1.0 CB A:ILE1091 4.7 23.7 1.0 C A:VAL1083 4.8 28.3 1.0 N A:VAL1083 4.9 28.2 1.0 O A:HOH1338 4.9 21.6 1.0 CA A:VAL1083 5.0 28.0 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 4'-Nitro Flavone


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase 2 in Complex with 4'-Nitro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1203 b:19.4 occ:1.00 ND1 B:HIS1084 2.2 22.9 1.0 SG B:CYS1089 2.3 17.4 1.0 SG B:CYS1092 2.3 17.9 1.0 SG B:CYS1081 2.4 19.4 1.0 CE1 B:HIS1084 3.2 24.5 1.0 CB B:CYS1092 3.2 17.5 1.0 CB B:CYS1089 3.2 17.3 1.0 CB B:CYS1081 3.2 18.9 1.0 CG B:HIS1084 3.2 22.9 1.0 CB B:HIS1084 3.6 21.0 1.0 N B:HIS1084 3.9 20.8 1.0 N B:CYS1092 4.0 18.1 1.0 O B:HOH1338 4.2 28.8 1.0 CA B:CYS1092 4.2 17.3 1.0 NE2 B:HIS1084 4.3 24.1 1.0 CA B:HIS1084 4.3 21.0 1.0 CD2 B:HIS1084 4.4 22.8 1.0 CB B:VAL1083 4.5 22.2 1.0 CA B:CYS1089 4.6 17.0 1.0 CA B:CYS1081 4.7 19.0 1.0 O B:HOH1320 4.8 17.5 1.0 C B:VAL1083 4.8 21.5 1.0 CB B:ILE1091 4.8 18.2 1.0 N B:VAL1083 4.9 20.6 1.0 CA B:VAL1083 4.9 21.3 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