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

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

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone, PDB code: 4kzu 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)	29.90 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.140, 98.550, 118.030, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 21.4

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

Bromine

(Br)

2 atoms

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo Flavone (pdb code 4kzu). 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' -Bromo Flavone, PDB code: 4kzu:
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' -Bromo 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' -Bromo Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:28.8 occ:1.00 SG A:CYS1081 2.2 23.4 1.0 ND1 A:HIS1084 2.3 33.7 1.0 SG A:CYS1089 2.3 23.1 1.0 SG A:CYS1092 2.4 27.4 1.0 CB A:CYS1089 3.2 23.0 1.0 CB A:CYS1081 3.2 26.8 1.0 CG A:HIS1084 3.3 32.8 1.0 CB A:CYS1092 3.3 25.6 1.0 CE1 A:HIS1084 3.3 35.4 1.0 CB A:HIS1084 3.5 31.9 1.0 N A:HIS1084 3.9 34.9 1.0 N A:CYS1092 4.0 24.7 1.0 CA A:CYS1092 4.2 26.9 1.0 CA A:HIS1084 4.3 32.2 1.0 NE2 A:HIS1084 4.4 35.8 1.0 CD2 A:HIS1084 4.4 34.0 1.0 CB A:VAL1083 4.5 32.7 1.0 CA A:CYS1089 4.6 23.3 1.0 CA A:CYS1081 4.7 27.7 1.0 CB A:ILE1091 4.8 31.2 1.0 C A:VAL1083 4.8 34.9 1.0 N A:VAL1083 4.9 32.2 1.0 O A:HOH1334 5.0 29.4 1.0 CG1 A:VAL1083 5.0 33.1 1.0 CA A:VAL1083 5.0 32.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4' -Bromo 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' -Bromo Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:23.5 occ:1.00 ND1 B:HIS1084 2.3 25.8 1.0 SG B:CYS1089 2.3 22.6 1.0 SG B:CYS1081 2.3 22.8 1.0 SG B:CYS1092 2.4 26.3 1.0 CG B:HIS1084 3.2 27.6 1.0 CE1 B:HIS1084 3.2 27.1 1.0 CB B:CYS1089 3.2 22.5 1.0 CB B:CYS1081 3.3 23.7 1.0 CB B:CYS1092 3.3 24.3 1.0 CB B:HIS1084 3.5 25.8 1.0 N B:HIS1084 3.8 28.1 1.0 N B:CYS1092 4.0 24.4 1.0 O B:HOH1352 4.0 32.5 1.0 CA B:CYS1092 4.2 23.6 1.0 CA B:HIS1084 4.3 27.0 1.0 NE2 B:HIS1084 4.3 26.8 1.0 CD2 B:HIS1084 4.3 27.1 1.0 CB B:VAL1083 4.3 29.1 1.0 CA B:CYS1089 4.6 22.0 1.0 CA B:CYS1081 4.7 25.3 1.0 C B:VAL1083 4.7 27.2 1.0 CB B:ILE1091 4.8 25.6 1.0 N B:VAL1083 4.8 27.8 1.0 CA B:VAL1083 4.9 28.5 1.0 O B:HOH1325 5.0 27.8 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