Zinc in PDB 4l33: Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate

All present enzymatic activity of Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate:
2.4.2.30;

The structure of Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate, PDB code: 4l33 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)	45.30 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.680, 97.940, 118.440, 90.00, 90.00, 90.00
R / Rfree (%)	18.4 / 24

The binding sites of Zinc atom in the Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate (pdb code 4l33). 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 Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate, PDB code: 4l33:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate


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 Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:26.3 occ:1.00 SG A:CYS1081 2.2 21.8 1.0 ND1 A:HIS1084 2.3 28.4 1.0 SG A:CYS1089 2.3 22.4 1.0 SG A:CYS1092 2.4 25.2 1.0 CE1 A:HIS1084 3.2 28.8 1.0 CB A:CYS1081 3.2 22.4 1.0 CB A:CYS1089 3.2 20.0 1.0 CG A:HIS1084 3.2 28.0 1.0 CB A:CYS1092 3.3 23.7 1.0 CB A:HIS1084 3.5 26.4 1.0 N A:HIS1084 3.8 25.4 1.0 N A:CYS1092 4.0 21.4 1.0 CA A:CYS1092 4.2 23.6 1.0 CA A:HIS1084 4.3 26.4 1.0 NE2 A:HIS1084 4.3 30.4 1.0 CD2 A:HIS1084 4.4 29.0 1.0 CB A:VAL1083 4.4 28.3 1.0 CA A:CYS1089 4.6 19.7 1.0 CA A:CYS1081 4.6 23.6 1.0 C A:VAL1083 4.8 26.7 1.0 N A:VAL1083 4.9 26.2 1.0 O A:HOH1306 4.9 20.4 1.0 CB A:ILE1091 4.9 25.0 1.0 CA A:VAL1083 4.9 26.7 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate


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 Cyanomethyl 4-(4-Oxo-4H-Chromen-2-Yl) Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:18.8 occ:1.00 ND1 B:HIS1084 2.2 25.8 1.0 SG B:CYS1089 2.3 17.0 1.0 SG B:CYS1081 2.3 21.7 1.0 SG B:CYS1092 2.3 21.9 1.0 CE1 B:HIS1084 3.0 26.1 1.0 CB B:CYS1081 3.2 20.0 1.0 CB B:CYS1092 3.2 20.9 1.0 CG B:HIS1084 3.2 25.4 1.0 CB B:CYS1089 3.3 17.2 1.0 CB B:HIS1084 3.6 23.2 1.0 N B:HIS1084 3.9 21.4 1.0 N B:CYS1092 4.0 20.0 1.0 O B:HOH1366 4.1 32.4 1.0 NE2 B:HIS1084 4.2 26.3 1.0 CA B:CYS1092 4.2 20.1 1.0 CD2 B:HIS1084 4.3 26.6 1.0 CB B:VAL1083 4.4 22.1 1.0 CA B:HIS1084 4.4 21.6 1.0 CA B:CYS1081 4.6 20.9 1.0 CA B:CYS1089 4.7 17.2 1.0 O B:HOH1304 4.7 18.7 1.0 C B:VAL1083 4.8 21.6 1.0 CB B:ILE1091 4.8 19.4 1.0 N B:VAL1083 4.9 22.4 1.0 CA B:VAL1083 4.9 22.6 1.0 CG1 B:VAL1083 4.9 23.7 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