Zinc in PDB 4l2k: Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One

All present enzymatic activity of Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One:
2.4.2.30;

The structure of Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One, PDB code: 4l2k 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)	29.74 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	92.470, 97.780, 117.740, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 22.1

The binding sites of Zinc atom in the Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One (pdb code 4l2k). 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 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One, PDB code: 4l2k:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One


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 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1202 b:27.5 occ:1.00 SG A:CYS1089 2.3 23.7 1.0 SG A:CYS1081 2.3 24.7 1.0 ND1 A:HIS1084 2.3 32.8 1.0 SG A:CYS1092 2.4 27.4 1.0 CB A:CYS1081 3.1 28.1 1.0 CB A:CYS1092 3.2 27.3 1.0 CB A:CYS1089 3.2 22.6 1.0 CE1 A:HIS1084 3.2 34.2 1.0 CG A:HIS1084 3.3 31.4 1.0 CB A:HIS1084 3.5 30.2 1.0 N A:HIS1084 3.9 29.1 1.0 N A:CYS1092 4.0 24.7 1.0 CA A:CYS1092 4.2 26.1 1.0 CA A:HIS1084 4.3 29.8 1.0 NE2 A:HIS1084 4.4 34.9 1.0 CB A:VAL1083 4.4 32.3 1.0 CD2 A:HIS1084 4.4 34.1 1.0 CA A:CYS1081 4.6 28.2 1.0 CA A:CYS1089 4.6 22.7 1.0 C A:VAL1083 4.8 31.0 1.0 O A:HOH1328 4.8 31.0 1.0 N A:VAL1083 4.8 31.8 1.0 CA A:VAL1083 4.9 31.5 1.0 CB A:ILE1091 4.9 31.7 1.0 CG1 A:VAL1083 5.0 33.4 1.0

Zinc binding site 2 out of 2 in the Tankyrase 2 in Complex with 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One


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 2-(1,3-Benzodioxol-5-Yl)-4H-Chromen-4-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:25.9 occ:1.00 ND1 B:HIS1084 2.2 33.8 1.0 SG B:CYS1089 2.2 24.0 1.0 SG B:CYS1081 2.3 24.8 1.0 SG B:CYS1092 2.4 26.1 1.0 CE1 B:HIS1084 3.1 31.8 1.0 CB B:CYS1092 3.2 25.0 1.0 CB B:CYS1081 3.2 22.9 1.0 CG B:HIS1084 3.2 30.8 1.0 CB B:CYS1089 3.2 21.5 1.0 CB B:HIS1084 3.5 30.4 1.0 N B:HIS1084 3.9 27.8 1.0 N B:CYS1092 4.0 22.1 1.0 O B:HOH1330 4.1 26.0 1.0 CA B:CYS1092 4.2 23.4 1.0 NE2 B:HIS1084 4.2 31.3 1.0 CD2 B:HIS1084 4.3 30.1 1.0 CA B:HIS1084 4.3 28.3 1.0 CB B:VAL1083 4.5 31.1 1.0 CA B:CYS1081 4.6 24.7 1.0 CA B:CYS1089 4.7 21.5 1.0 C B:VAL1083 4.8 29.6 1.0 CB B:ILE1091 4.8 27.2 1.0 N B:VAL1083 4.9 29.6 1.0 CA B:VAL1083 5.0 30.6 1.0 C B:CYS1081 5.0 25.4 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