Zinc in PDB 4l2g: Tankyrase 2 in Complex with 6- Fluoro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 6- Fluoro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 6- Fluoro Flavone, PDB code: 4l2g 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)	44.53 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.030, 97.240, 119.430, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 22.8

The structure of Tankyrase 2 in Complex with 6- Fluoro Flavone also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 6- Fluoro Flavone (pdb code 4l2g). 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 6- Fluoro Flavone, PDB code: 4l2g:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 6- Fluoro 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 6- Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1204 b:25.4 occ:1.00 SG A:CYS1081 2.2 23.0 1.0 ND1 A:HIS1084 2.2 30.8 1.0 SG A:CYS1089 2.2 22.6 1.0 SG A:CYS1092 2.3 26.9 1.0 CE1 A:HIS1084 3.1 29.7 1.0 CB A:CYS1081 3.1 24.1 1.0 CB A:CYS1089 3.2 20.7 1.0 CG A:HIS1084 3.3 30.8 1.0 CB A:CYS1092 3.3 24.2 1.0 CB A:HIS1084 3.6 29.2 1.0 N A:HIS1084 3.8 29.4 1.0 N A:CYS1092 4.0 23.4 1.0 O A:HOH1343 4.2 31.6 1.0 NE2 A:HIS1084 4.2 31.8 1.0 CA A:CYS1092 4.3 23.7 1.0 CA A:HIS1084 4.3 30.1 1.0 CD2 A:HIS1084 4.3 30.4 1.0 CB A:VAL1083 4.4 31.2 1.0 CA A:CYS1081 4.5 25.4 1.0 CA A:CYS1089 4.6 19.9 1.0 C A:VAL1083 4.7 32.8 1.0 N A:VAL1083 4.7 30.0 1.0 O A:HOH1306 4.8 22.5 1.0 CA A:VAL1083 4.8 30.8 1.0 CB A:ILE1091 4.9 23.3 1.0 C A:CYS1081 5.0 26.2 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 6- Fluoro 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 6- Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:19.4 occ:1.00 ND1 B:HIS1084 2.1 24.2 1.0 SG B:CYS1089 2.2 16.5 1.0 SG B:CYS1081 2.4 20.1 1.0 SG B:CYS1092 2.4 22.4 1.0 CE1 B:HIS1084 2.9 24.3 1.0 CG B:HIS1084 3.2 24.1 1.0 CB B:CYS1089 3.2 17.0 1.0 CB B:CYS1081 3.3 21.2 1.0 CB B:CYS1092 3.3 20.4 1.0 CB B:HIS1084 3.6 22.4 1.0 N B:HIS1084 3.9 23.1 1.0 N B:CYS1092 4.0 19.3 1.0 NE2 B:HIS1084 4.1 22.8 1.0 O B:HOH1371 4.1 26.5 1.0 CD2 B:HIS1084 4.2 22.8 1.0 CA B:CYS1092 4.3 20.1 1.0 CA B:HIS1084 4.4 21.6 1.0 CB B:VAL1083 4.5 23.3 1.0 CA B:CYS1089 4.6 16.6 1.0 O B:HOH1354 4.6 31.1 1.0 CA B:CYS1081 4.7 21.9 1.0 C B:VAL1083 4.8 22.6 1.0 CB B:ILE1091 4.8 18.2 1.0 O B:HOH1304 4.8 17.3 1.0 N B:VAL1083 4.8 23.8 1.0 CA B:VAL1083 4.9 24.0 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