Zinc in PDB 4l0v: Tankyrase 2 in Complex with 4'-Chloro Flavone

All present enzymatic activity of Tankyrase 2 in Complex with 4'-Chloro Flavone:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 4'-Chloro Flavone, PDB code: 4l0v 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)	48.90 / 1.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.100, 97.800, 118.300, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.6

The structure of Tankyrase 2 in Complex with 4'-Chloro Flavone also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 4'-Chloro Flavone (pdb code 4l0v). 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 4'-Chloro Flavone, PDB code: 4l0v:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 4'-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 4'-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:24.3 occ:1.00 ND1 A:HIS1084 2.2 25.3 1.0 SG A:CYS1081 2.2 23.2 1.0 SG A:CYS1089 2.3 24.2 1.0 SG A:CYS1092 2.3 27.6 1.0 CE1 A:HIS1084 3.0 30.0 1.0 CB A:CYS1092 3.2 26.9 1.0 CG A:HIS1084 3.2 29.6 1.0 CB A:CYS1081 3.3 22.7 1.0 CB A:CYS1089 3.3 21.3 1.0 CB A:HIS1084 3.6 26.5 1.0 N A:HIS1084 3.8 28.5 1.0 N A:CYS1092 3.9 22.3 1.0 O A:HOH1391 4.1 32.4 1.0 CA A:CYS1092 4.1 23.6 1.0 NE2 A:HIS1084 4.2 30.0 1.0 CB A:VAL1083 4.3 34.1 1.0 CD2 A:HIS1084 4.3 29.2 1.0 CA A:HIS1084 4.3 26.9 1.0 CA A:CYS1089 4.6 20.9 1.0 CA A:CYS1081 4.7 23.8 1.0 C A:VAL1083 4.8 31.1 1.0 N A:VAL1083 4.8 30.4 1.0 CB A:ILE1091 4.8 26.6 1.0 CA A:VAL1083 4.8 32.6 1.0 CG1 A:VAL1083 4.9 34.6 1.0 O A:HOH1373 4.9 27.8 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 4'-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 4'-Chloro Flavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:19.0 occ:1.00 ND1 B:HIS1084 2.1 22.3 1.0 SG B:CYS1081 2.3 17.8 1.0 SG B:CYS1089 2.3 19.1 1.0 SG B:CYS1092 2.3 21.0 1.0 CE1 B:HIS1084 3.1 22.2 1.0 CG B:HIS1084 3.1 21.1 1.0 CB B:CYS1081 3.2 16.9 1.0 CB B:CYS1089 3.3 17.1 1.0 CB B:CYS1092 3.3 19.7 1.0 CB B:HIS1084 3.4 20.6 1.0 N B:HIS1084 3.9 22.8 1.0 N B:CYS1092 3.9 18.4 1.0 NE2 B:HIS1084 4.2 23.0 1.0 O B:HOH1335 4.2 26.7 1.0 CA B:CYS1092 4.2 18.8 1.0 CD2 B:HIS1084 4.2 23.8 1.0 CA B:HIS1084 4.3 19.7 1.0 CB B:VAL1083 4.3 25.2 1.0 CA B:CYS1089 4.6 16.4 1.0 CA B:CYS1081 4.7 17.1 1.0 C B:VAL1083 4.7 23.7 1.0 CB B:ILE1091 4.8 21.5 1.0 CG1 B:VAL1083 4.8 25.9 1.0 CA B:VAL1083 4.9 24.1 1.0 N B:VAL1083 4.9 23.4 1.0 O B:HOH1332 4.9 21.1 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