Zinc in PDB 4hlh: Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone

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

The structure of Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone, PDB code: 4hlh 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)	49.11 / 1.75
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	90.970, 98.220, 118.660, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.3

The structure of Crystal Structure of Tankyrase 2 in Complex with 4'-Fluoroflavone also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

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


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'-Fluoroflavone within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1201 b:22.2 occ:1.00 ND1 A:HIS1084 2.2 23.6 1.0 SG A:CYS1081 2.2 20.8 1.0 SG A:CYS1089 2.3 20.8 1.0 SG A:CYS1092 2.4 22.6 1.0 CE1 A:HIS1084 3.0 25.5 1.0 CB A:CYS1081 3.2 21.4 1.0 CG A:HIS1084 3.2 25.9 1.0 CB A:CYS1089 3.2 19.7 1.0 CB A:CYS1092 3.2 22.1 1.0 CB A:HIS1084 3.6 24.9 1.0 N A:HIS1084 3.9 26.6 1.0 N A:CYS1092 4.0 20.8 1.0 O A:HOH1414 4.2 31.0 1.0 CA A:CYS1092 4.2 21.2 1.0 NE2 A:HIS1084 4.2 25.7 1.0 CD2 A:HIS1084 4.3 26.0 1.0 CA A:HIS1084 4.3 25.1 1.0 CB A:VAL1083 4.5 29.5 1.0 CA A:CYS1089 4.6 18.6 1.0 CA A:CYS1081 4.6 21.5 1.0 C A:VAL1083 4.8 28.9 1.0 CB A:ILE1091 4.9 22.7 1.0 N A:VAL1083 4.9 28.0 1.0 O A:HOH1335 4.9 22.0 1.0 CA A:VAL1083 5.0 28.7 1.0

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


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'-Fluoroflavone within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1201 b:16.1 occ:1.00 ND1 B:HIS1084 2.1 20.0 1.0 SG B:CYS1089 2.3 15.7 1.0 SG B:CYS1081 2.3 14.8 1.0 SG B:CYS1092 2.3 16.5 1.0 CE1 B:HIS1084 3.0 19.4 1.0 CG B:HIS1084 3.2 19.8 1.0 CB B:CYS1089 3.2 14.8 1.0 CB B:CYS1092 3.2 15.8 1.0 CB B:CYS1081 3.2 15.8 1.0 CB B:HIS1084 3.6 19.2 1.0 N B:HIS1084 3.9 19.4 1.0 N B:CYS1092 4.0 15.3 1.0 O B:HOH1327 4.1 24.2 1.0 NE2 B:HIS1084 4.2 20.6 1.0 CA B:CYS1092 4.2 15.8 1.0 CD2 B:HIS1084 4.3 20.5 1.0 CA B:HIS1084 4.3 18.7 1.0 CB B:VAL1083 4.4 19.9 1.0 CA B:CYS1089 4.6 14.2 1.0 CA B:CYS1081 4.7 16.3 1.0 C B:VAL1083 4.7 20.0 1.0 CB B:ILE1091 4.8 17.2 1.0 N B:VAL1083 4.9 19.9 1.0 CA B:VAL1083 4.9 19.6 1.0 CG1 B:VAL1083 4.9 19.1 1.0 O B:HOH1332 4.9 16.8 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