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

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

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

Resolution Low / High (Å)	29.94 / 2.25
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.800, 97.460, 117.560, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.7

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Hydroxy Flavone (pdb code 4kzq). 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' -Hydroxy Flavone, PDB code: 4kzq:
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' -Hydroxy 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' -Hydroxy Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:29.1 occ:1.00 SG A:CYS1081 2.2 27.4 1.0 SG A:CYS1089 2.2 24.6 1.0 ND1 A:HIS1084 2.3 34.6 1.0 SG A:CYS1092 2.4 29.5 1.0 CB A:CYS1081 3.1 27.3 1.0 CB A:CYS1089 3.1 24.9 1.0 CE1 A:HIS1084 3.2 32.8 1.0 CB A:CYS1092 3.2 29.5 1.0 CG A:HIS1084 3.3 32.3 1.0 CB A:HIS1084 3.6 30.1 1.0 N A:HIS1084 3.9 30.4 1.0 N A:CYS1092 3.9 26.8 1.0 CA A:CYS1092 4.2 28.2 1.0 NE2 A:HIS1084 4.3 35.5 1.0 CD2 A:HIS1084 4.3 34.3 1.0 CA A:HIS1084 4.4 29.9 1.0 CB A:VAL1083 4.4 32.8 1.0 CA A:CYS1089 4.5 25.4 1.0 CA A:CYS1081 4.6 28.1 1.0 C A:VAL1083 4.7 31.4 1.0 N A:VAL1083 4.7 31.8 1.0 CA A:VAL1083 4.8 32.1 1.0 O A:HOH1357 4.8 29.7 1.0 CB A:ILE1091 4.9 31.1 1.0 CG1 A:VAL1083 5.0 34.6 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Hydroxy 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' -Hydroxy Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:25.6 occ:1.00 ND1 B:HIS1084 2.2 29.1 1.0 SG B:CYS1081 2.3 26.9 1.0 SG B:CYS1089 2.4 23.6 1.0 SG B:CYS1092 2.4 29.7 1.0 CE1 B:HIS1084 3.0 28.4 1.0 CB B:CYS1081 3.1 26.1 1.0 CB B:CYS1092 3.2 26.6 1.0 CB B:CYS1089 3.3 22.6 1.0 CG B:HIS1084 3.3 29.1 1.0 CB B:HIS1084 3.7 28.0 1.0 N B:HIS1084 3.9 27.2 1.0 N B:CYS1092 4.0 23.6 1.0 NE2 B:HIS1084 4.2 32.1 1.0 CA B:CYS1092 4.2 26.0 1.0 O B:HOH1325 4.2 38.2 1.0 CB B:VAL1083 4.4 30.1 1.0 CD2 B:HIS1084 4.4 30.6 1.0 CA B:HIS1084 4.4 28.1 1.0 CA B:CYS1081 4.6 27.2 1.0 CA B:CYS1089 4.7 22.0 1.0 N B:VAL1083 4.8 28.8 1.0 C B:VAL1083 4.8 28.6 1.0 CB B:ILE1091 4.8 26.9 1.0 CA B:VAL1083 4.9 29.3 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