Zinc in PDB 4kzl: Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone, PDB code: 4kzl 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)	29.16 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.440, 98.260, 118.890, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 21.6

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4'-Fluoro Flavone also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

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


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'-Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:25.7 occ:1.00 SG A:CYS1081 2.3 23.1 1.0 SG A:CYS1089 2.3 22.0 1.0 ND1 A:HIS1084 2.3 30.2 1.0 SG A:CYS1092 2.4 26.8 1.0 CB A:CYS1081 3.1 27.0 1.0 CE1 A:HIS1084 3.1 33.4 1.0 CB A:CYS1089 3.2 21.1 1.0 CB A:CYS1092 3.2 26.4 1.0 CG A:HIS1084 3.2 31.6 1.0 CB A:HIS1084 3.6 30.1 1.0 N A:HIS1084 3.8 31.1 1.0 N A:CYS1092 4.0 24.5 1.0 NE2 A:HIS1084 4.2 35.6 1.0 CA A:CYS1092 4.2 25.0 1.0 CD2 A:HIS1084 4.3 35.2 1.0 CA A:HIS1084 4.3 29.6 1.0 CB A:VAL1083 4.4 35.0 1.0 CA A:CYS1081 4.6 27.4 1.0 CA A:CYS1089 4.6 20.1 1.0 C A:VAL1083 4.8 34.0 1.0 N A:VAL1083 4.8 32.2 1.0 CG1 A:VAL1083 4.9 36.6 1.0 CB A:ILE1091 4.9 29.8 1.0 CA A:VAL1083 4.9 33.1 1.0 O A:HOH1346 4.9 18.4 1.0

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


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'-Fluoro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:19.6 occ:1.00 ND1 B:HIS1084 2.1 25.5 1.0 SG B:CYS1089 2.2 19.2 1.0 SG B:CYS1081 2.3 21.5 1.0 SG B:CYS1092 2.3 20.2 1.0 CE1 B:HIS1084 3.0 26.5 1.0 CG B:HIS1084 3.1 25.7 1.0 CB B:CYS1089 3.2 20.2 1.0 CB B:CYS1081 3.3 22.4 1.0 CB B:CYS1092 3.3 20.1 1.0 CB B:HIS1084 3.5 23.1 1.0 N B:HIS1084 3.9 24.5 1.0 N B:CYS1092 4.0 18.2 1.0 O B:HOH1336 4.1 27.0 1.0 NE2 B:HIS1084 4.2 27.3 1.0 CD2 B:HIS1084 4.2 26.7 1.0 CA B:CYS1092 4.2 19.4 1.0 CA B:HIS1084 4.3 23.7 1.0 CB B:VAL1083 4.3 27.4 1.0 CA B:CYS1089 4.6 19.1 1.0 CA B:CYS1081 4.7 22.0 1.0 C B:VAL1083 4.7 27.0 1.0 O B:HOH1328 4.8 19.5 1.0 CB B:ILE1091 4.8 22.9 1.0 N B:VAL1083 4.8 25.7 1.0 CA B:VAL1083 4.9 27.9 1.0 CG1 B:VAL1083 4.9 27.4 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