Zinc in PDB 4hlg: Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone

All present enzymatic activity of Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone, PDB code: 4hlg 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)	19.86 / 2.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	93.970, 95.570, 118.250, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.9

The binding sites of Zinc atom in the Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone (pdb code 4hlg). 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 Tankyrase 2 in Complex with 3'-Hydroxyflavone, PDB code: 4hlg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone


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 Tankyrase 2 in Complex with 3'-Hydroxyflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1204 b:27.9 occ:1.00 SG A:CYS1081 2.2 23.8 1.0 ND1 A:HIS1084 2.3 34.8 1.0 SG A:CYS1089 2.3 23.0 1.0 SG A:CYS1092 2.4 25.2 1.0 CB A:CYS1089 3.2 22.9 1.0 CB A:CYS1092 3.2 24.3 1.0 CE1 A:HIS1084 3.2 35.6 1.0 CG A:HIS1084 3.2 33.4 1.0 CB A:CYS1081 3.3 26.1 1.0 CB A:HIS1084 3.5 31.1 1.0 N A:HIS1084 3.9 30.8 1.0 N A:CYS1092 4.1 21.8 1.0 CA A:CYS1092 4.2 24.4 1.0 CA A:HIS1084 4.3 31.5 1.0 NE2 A:HIS1084 4.3 38.1 1.0 CD2 A:HIS1084 4.4 36.4 1.0 CB A:VAL1083 4.6 31.1 1.0 CA A:CYS1089 4.6 23.5 1.0 CA A:CYS1081 4.7 26.8 1.0 C A:VAL1083 4.8 32.0 1.0 N A:VAL1083 4.9 29.2 1.0 O A:HOH1310 5.0 25.5 1.0 CA A:VAL1083 5.0 30.5 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Tankyrase 2 in Complex with 3'-Hydroxyflavone


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 Tankyrase 2 in Complex with 3'-Hydroxyflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1204 b:23.3 occ:1.00 ND1 B:HIS1084 2.1 28.1 1.0 SG B:CYS1081 2.3 24.3 1.0 SG B:CYS1089 2.3 21.2 1.0 SG B:CYS1092 2.4 26.6 1.0 CE1 B:HIS1084 3.0 28.6 1.0 CB B:CYS1081 3.1 24.1 1.0 CG B:HIS1084 3.2 27.4 1.0 CB B:CYS1092 3.2 24.8 1.0 CB B:CYS1089 3.3 20.2 1.0 CB B:HIS1084 3.7 25.7 1.0 N B:HIS1084 3.9 25.8 1.0 N B:CYS1092 4.0 22.4 1.0 NE2 B:HIS1084 4.2 30.4 1.0 CA B:CYS1092 4.2 23.6 1.0 O B:HOH1343 4.3 26.9 1.0 CD2 B:HIS1084 4.3 27.7 1.0 CB B:VAL1083 4.4 27.5 1.0 CA B:HIS1084 4.4 25.5 1.0 CA B:CYS1081 4.5 24.4 1.0 CA B:CYS1089 4.7 20.6 1.0 CB B:ILE1091 4.8 24.4 1.0 O B:HOH1308 4.8 21.6 1.0 C B:VAL1083 4.8 26.4 1.0 N B:VAL1083 4.9 26.8 1.0 CA B:VAL1083 4.9 27.8 1.0 C B:CYS1081 5.0 25.5 1.0

M.Narwal, T.Haikarainen, A.Fallarero, P.M.Vuorela, L.Lehtio. Screening and Structural Analysis of Flavones Inhibiting Tankyrases. J.Med.Chem. V. 56 3507 2013.
ISSN: ISSN 0022-2623
PubMed: 23574272
DOI: 10.1021/JM3018783