Zinc in PDB 4hlf: Crystal Structure of Tankyrase 2 in Complex with 7,3',4'- Trihydroxyflavone

All present enzymatic activity of Crystal Structure of Tankyrase 2 in Complex with 7,3',4'- Trihydroxyflavone:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 2 in Complex with 7,3',4'- Trihydroxyflavone, PDB code: 4hlf 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)	48.97 / 2.15
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.400, 97.950, 118.760, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 21.1

The binding sites of Zinc atom in the Crystal Structure of Tankyrase 2 in Complex with 7,3',4'- Trihydroxyflavone (pdb code 4hlf). 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 7,3',4'- Trihydroxyflavone, PDB code: 4hlf:
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 7,3',4'- Trihydroxyflavone


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 7,3',4'- Trihydroxyflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:20.0 occ:1.00 ND1 A:HIS1084 2.1 23.5 1.0 SG A:CYS1081 2.3 18.1 1.0 SG A:CYS1089 2.3 16.2 1.0 SG A:CYS1092 2.3 18.5 1.0 CE1 A:HIS1084 2.9 23.2 1.0 CG A:HIS1084 3.1 23.8 1.0 CB A:CYS1081 3.2 19.5 1.0 CB A:CYS1089 3.2 16.2 1.0 CB A:CYS1092 3.3 18.9 1.0 CB A:HIS1084 3.5 22.7 1.0 N A:HIS1084 3.8 23.6 1.0 N A:CYS1092 4.1 19.3 1.0 NE2 A:HIS1084 4.1 24.3 1.0 CD2 A:HIS1084 4.2 23.6 1.0 CA A:HIS1084 4.3 23.2 1.0 CA A:CYS1092 4.3 19.5 1.0 CB A:VAL1083 4.5 22.9 1.0 CA A:CYS1089 4.6 16.0 1.0 CA A:CYS1081 4.6 19.8 1.0 C A:VAL1083 4.7 24.4 1.0 N A:VAL1083 4.8 24.3 1.0 CA A:VAL1083 4.9 23.4 1.0 CB A:ILE1091 4.9 19.9 1.0 O A:HOH1316 5.0 16.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Tankyrase 2 in Complex with 7,3',4'- Trihydroxyflavone


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 7,3',4'- Trihydroxyflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:17.5 occ:1.00 ND1 B:HIS1084 2.1 23.7 1.0 SG B:CYS1089 2.3 14.0 1.0 SG B:CYS1081 2.3 18.1 1.0 SG B:CYS1092 2.4 18.1 1.0 CE1 B:HIS1084 2.9 24.4 1.0 CG B:HIS1084 3.2 23.6 1.0 CB B:CYS1081 3.2 19.6 1.0 CB B:CYS1089 3.2 14.8 1.0 CB B:CYS1092 3.3 17.4 1.0 CB B:HIS1084 3.6 21.4 1.0 N B:HIS1084 3.9 20.9 1.0 N B:CYS1092 4.0 16.5 1.0 NE2 B:HIS1084 4.1 25.2 1.0 O B:HOH1375 4.2 23.3 1.0 CA B:CYS1092 4.2 17.0 1.0 CD2 B:HIS1084 4.3 24.6 1.0 CB B:VAL1083 4.4 20.9 1.0 CA B:HIS1084 4.4 20.8 1.0 CA B:CYS1081 4.6 20.3 1.0 CA B:CYS1089 4.6 15.2 1.0 C B:VAL1083 4.7 20.7 1.0 CB B:ILE1091 4.8 15.2 1.0 N B:VAL1083 4.8 22.2 1.0 CA B:VAL1083 4.8 21.8 1.0 O B:HOH1304 4.9 20.1 1.0 C B:ILE1091 5.0 16.3 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