Zinc in PDB 4l0i: Tankyrase 2 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate

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

The structure of Tankyrase 2 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate, PDB code: 4l0i 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)	29.68 / 2.30
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.190, 97.440, 117.570, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 21.7

The binding sites of Zinc atom in the Tankyrase 2 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate (pdb code 4l0i). 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 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate, PDB code: 4l0i:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 Catalytic Domain in Complex with Ethyl 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 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:24.3 occ:1.00 ND1 A:HIS1084 2.2 30.1 1.0 SG A:CYS1089 2.3 21.1 1.0 SG A:CYS1081 2.3 22.0 1.0 SG A:CYS1092 2.4 30.1 1.0 CE1 A:HIS1084 3.1 28.0 1.0 CB A:CYS1081 3.1 23.1 1.0 CB A:CYS1089 3.2 20.9 1.0 CB A:CYS1092 3.3 27.3 1.0 CG A:HIS1084 3.3 28.7 1.0 CB A:HIS1084 3.7 28.1 1.0 N A:HIS1084 3.9 29.3 1.0 N A:CYS1092 3.9 26.0 1.0 CA A:CYS1092 4.2 27.3 1.0 NE2 A:HIS1084 4.2 29.3 1.0 CD2 A:HIS1084 4.3 28.5 1.0 CA A:HIS1084 4.4 29.4 1.0 CB A:VAL1083 4.4 31.4 1.0 CA A:CYS1089 4.6 21.3 1.0 CA A:CYS1081 4.6 22.6 1.0 O A:HOH1311 4.8 34.2 1.0 C A:VAL1083 4.8 30.3 1.0 CB A:ILE1091 4.8 26.3 1.0 N A:VAL1083 4.8 29.7 1.0 CA A:VAL1083 4.9 31.1 1.0 C A:ILE1091 5.0 26.2 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 Catalytic Domain in Complex with Ethyl 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 Catalytic Domain in Complex with Ethyl 4-(4-Oxo-4H- Chromen-2-Yl)Benzoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:22.0 occ:1.00 SG B:CYS1089 2.2 17.9 1.0 ND1 B:HIS1084 2.3 29.8 1.0 SG B:CYS1092 2.3 24.2 1.0 SG B:CYS1081 2.3 24.5 1.0 CE1 B:HIS1084 3.1 28.3 1.0 CB B:CYS1081 3.1 23.9 1.0 CB B:CYS1089 3.3 18.8 1.0 CB B:CYS1092 3.3 21.4 1.0 CG B:HIS1084 3.3 28.9 1.0 CB B:HIS1084 3.7 27.5 1.0 N B:HIS1084 3.9 26.7 1.0 N B:CYS1092 4.0 20.1 1.0 O B:HOH1340 4.2 33.2 1.0 CA B:CYS1092 4.2 21.6 1.0 NE2 B:HIS1084 4.3 29.4 1.0 CB B:VAL1083 4.4 29.2 1.0 CA B:HIS1084 4.4 26.9 1.0 CD2 B:HIS1084 4.4 27.5 1.0 CA B:CYS1081 4.6 23.9 1.0 CA B:CYS1089 4.7 18.7 1.0 C B:VAL1083 4.8 27.9 1.0 N B:VAL1083 4.8 29.7 1.0 CB B:ILE1091 4.9 23.6 1.0 CA B:VAL1083 4.9 28.5 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