Zinc in PDB 4l09: Crystal Structure of Human Tankyrase 2 in Complex with 4-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 4-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid:
2.4.2.30;

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 4-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid, PDB code: 4l09 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)	29.55 / 2.05
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.650, 98.440, 118.210, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 19.3

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 4-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid (pdb code 4l09). 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-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid, PDB code: 4l09:
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-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid


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-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:24.8 occ:1.00 SG A:CYS1081 2.2 22.4 1.0 SG A:CYS1089 2.3 21.3 1.0 ND1 A:HIS1084 2.3 25.4 1.0 SG A:CYS1092 2.3 24.6 1.0 CB A:CYS1092 3.2 24.9 1.0 CB A:CYS1081 3.2 23.0 1.0 CB A:CYS1089 3.2 18.9 1.0 CG A:HIS1084 3.2 28.1 1.0 CE1 A:HIS1084 3.3 29.2 1.0 CB A:HIS1084 3.5 24.1 1.0 N A:HIS1084 3.9 26.5 1.0 O A:HOH1404 4.0 33.5 1.0 N A:CYS1092 4.1 22.6 1.0 CA A:CYS1092 4.2 24.2 1.0 CA A:HIS1084 4.3 26.3 1.0 NE2 A:HIS1084 4.4 29.3 1.0 CD2 A:HIS1084 4.4 28.5 1.0 CB A:VAL1083 4.5 29.7 1.0 CA A:CYS1089 4.6 18.9 1.0 CA A:CYS1081 4.6 24.5 1.0 O A:HOH1338 4.8 28.9 1.0 C A:VAL1083 4.8 29.9 1.0 N A:VAL1083 4.9 28.1 1.0 CB A:ILE1091 4.9 25.2 1.0 CA A:VAL1083 5.0 27.9 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 4-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid


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-(4-Oxo-4H- Chromen-2-Yl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1202 b:20.2 occ:1.00 ND1 B:HIS1084 2.1 25.5 1.0 SG B:CYS1089 2.2 18.6 1.0 SG B:CYS1081 2.3 21.3 1.0 SG B:CYS1092 2.4 22.0 1.0 CE1 B:HIS1084 3.0 27.1 1.0 CG B:HIS1084 3.1 25.2 1.0 CB B:CYS1081 3.2 20.6 1.0 CB B:CYS1092 3.2 21.0 1.0 CB B:CYS1089 3.2 18.2 1.0 CB B:HIS1084 3.5 22.5 1.0 N B:HIS1084 3.9 23.1 1.0 N B:CYS1092 4.0 19.9 1.0 O B:HOH1327 4.1 23.8 1.0 NE2 B:HIS1084 4.1 28.2 1.0 CA B:CYS1092 4.2 19.6 1.0 CD2 B:HIS1084 4.2 25.7 1.0 CA B:HIS1084 4.3 23.3 1.0 CB B:VAL1083 4.4 26.7 1.0 CA B:CYS1081 4.6 20.9 1.0 CA B:CYS1089 4.6 17.9 1.0 O B:HOH1341 4.8 26.3 1.0 C B:VAL1083 4.8 26.5 1.0 CB B:ILE1091 4.8 22.1 1.0 N B:VAL1083 4.8 25.2 1.0 CA B:VAL1083 4.9 26.1 1.0 CG1 B:VAL1083 5.0 27.9 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