Zinc in PDB 4l2f: Tankyrase 2 in Complex with 6-Chloro Flavone

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

The structure of Tankyrase 2 in Complex with 6-Chloro Flavone, PDB code: 4l2f 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)	29.87 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.350, 98.240, 119.490, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.2

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

Chlorine

(Cl)

1 atom

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 6-Chloro Flavone (pdb code 4l2f). 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-Chloro Flavone, PDB code: 4l2f:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 6-Chloro 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-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:21.7 occ:1.00 SG A:CYS1081 2.2 18.7 1.0 ND1 A:HIS1084 2.2 26.4 1.0 SG A:CYS1089 2.3 18.6 1.0 SG A:CYS1092 2.3 21.2 1.0 CB A:CYS1081 3.1 21.8 1.0 CE1 A:HIS1084 3.2 28.3 1.0 CB A:CYS1089 3.2 16.8 1.0 CG A:HIS1084 3.2 27.6 1.0 CB A:CYS1092 3.3 21.5 1.0 CB A:HIS1084 3.5 25.6 1.0 N A:HIS1084 3.9 25.3 1.0 N A:CYS1092 4.0 20.1 1.0 CA A:CYS1092 4.2 20.2 1.0 NE2 A:HIS1084 4.3 29.7 1.0 CA A:HIS1084 4.3 26.4 1.0 CD2 A:HIS1084 4.4 28.9 1.0 CB A:VAL1083 4.4 26.6 1.0 CA A:CYS1081 4.6 22.8 1.0 CA A:CYS1089 4.6 16.8 1.0 C A:VAL1083 4.8 27.0 1.0 N A:VAL1083 4.8 26.1 1.0 CB A:ILE1091 4.9 26.0 1.0 O A:HOH1340 4.9 21.7 1.0 CA A:VAL1083 4.9 26.6 1.0 CG1 A:VAL1083 5.0 27.8 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 6-Chloro 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-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:18.1 occ:1.00 ND1 B:HIS1084 2.2 24.9 1.0 SG B:CYS1089 2.2 16.3 1.0 SG B:CYS1092 2.3 20.5 1.0 SG B:CYS1081 2.3 17.2 1.0 CE1 B:HIS1084 3.1 26.6 1.0 CG B:HIS1084 3.2 25.1 1.0 CB B:CYS1089 3.2 15.9 1.0 CB B:CYS1092 3.3 19.8 1.0 CB B:CYS1081 3.3 18.5 1.0 CB B:HIS1084 3.6 22.3 1.0 N B:HIS1084 3.9 21.9 1.0 O B:HOH1341 3.9 22.8 1.0 N B:CYS1092 4.0 18.2 1.0 NE2 B:HIS1084 4.2 26.8 1.0 CA B:CYS1092 4.2 17.8 1.0 CD2 B:HIS1084 4.3 25.7 1.0 CB B:VAL1083 4.3 24.0 1.0 CA B:HIS1084 4.4 21.4 1.0 CA B:CYS1089 4.6 16.5 1.0 C B:VAL1083 4.7 22.5 1.0 CA B:CYS1081 4.7 18.9 1.0 O B:HOH1323 4.8 14.1 1.0 CB B:ILE1091 4.8 20.8 1.0 CA B:VAL1083 4.9 22.7 1.0 N B:VAL1083 4.9 22.7 1.0 CG1 B:VAL1083 4.9 25.2 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