Zinc in PDB 4hlk: Crystal Structure of Tankyrase 2 in Complex with 4'-Methylflavone

All present enzymatic activity of Crystal Structure of Tankyrase 2 in Complex with 4'-Methylflavone:
2.4.2.30;

The structure of Crystal Structure of Tankyrase 2 in Complex with 4'-Methylflavone, PDB code: 4hlk 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)	44.33 / 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 (%)	18.4 / 21.5

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


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 4'-Methylflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1204 b:24.8 occ:1.00 ND1 A:HIS1084 2.3 25.8 1.0 SG A:CYS1081 2.3 22.3 1.0 SG A:CYS1089 2.3 21.9 1.0 SG A:CYS1092 2.3 24.6 1.0 CB A:CYS1092 3.1 23.3 1.0 CB A:CYS1089 3.1 20.1 1.0 CE1 A:HIS1084 3.2 27.3 1.0 CG A:HIS1084 3.2 27.4 1.0 CB A:CYS1081 3.3 23.7 1.0 CB A:HIS1084 3.5 26.9 1.0 N A:HIS1084 3.8 28.1 1.0 N A:CYS1092 4.0 21.6 1.0 CA A:CYS1092 4.1 23.2 1.0 CA A:HIS1084 4.3 27.6 1.0 NE2 A:HIS1084 4.3 27.0 1.0 CD2 A:HIS1084 4.3 27.7 1.0 CB A:VAL1083 4.4 28.1 1.0 CA A:CYS1089 4.6 20.2 1.0 C A:VAL1083 4.8 28.6 1.0 CA A:CYS1081 4.8 24.1 1.0 CG1 A:VAL1083 4.9 28.8 1.0 N A:VAL1083 4.9 26.9 1.0 CB A:ILE1091 4.9 23.1 1.0 CA A:VAL1083 4.9 27.1 1.0 O A:HOH1310 5.0 17.4 1.0 CB A:ASP1086 5.0 23.7 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Tankyrase 2 in Complex with 4'-Methylflavone


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 4'-Methylflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1204 b:17.9 occ:1.00 ND1 B:HIS1084 2.1 22.2 1.0 SG B:CYS1089 2.2 16.9 1.0 SG B:CYS1081 2.2 19.8 1.0 SG B:CYS1092 2.4 18.5 1.0 CE1 B:HIS1084 2.9 22.3 1.0 CB B:CYS1081 3.1 20.2 1.0 CG B:HIS1084 3.2 22.4 1.0 CB B:CYS1089 3.2 17.8 1.0 CB B:CYS1092 3.3 19.4 1.0 CB B:HIS1084 3.6 22.1 1.0 N B:HIS1084 3.9 22.1 1.0 N B:CYS1092 4.0 18.9 1.0 NE2 B:HIS1084 4.1 23.4 1.0 O B:HOH1348 4.2 22.8 1.0 CD2 B:HIS1084 4.2 22.9 1.0 CA B:CYS1092 4.3 18.2 1.0 CB B:VAL1083 4.4 23.6 1.0 CA B:HIS1084 4.4 22.2 1.0 CA B:CYS1081 4.5 20.6 1.0 CA B:CYS1089 4.7 17.7 1.0 CB B:ILE1091 4.7 18.7 1.0 O B:HOH1304 4.8 20.7 1.0 C B:VAL1083 4.8 22.8 1.0 N B:VAL1083 4.8 23.6 1.0 CG1 B:VAL1083 4.9 24.1 1.0 CA B:VAL1083 4.9 23.8 1.0 C B:CYS1081 5.0 20.8 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