Zinc in PDB 4u7g: Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz

All present enzymatic activity of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz:
1.10.99.2;

The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz, PDB code: 4u7g was solved by K.K.Leung, B.H.Shilton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.18 / 1.96
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.240, 83.170, 106.650, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.7

The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz also contains other interesting chemical elements:

Bromine

(Br)

16 atoms

The binding sites of Zinc atom in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz (pdb code 4u7g). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz, PDB code: 4u7g:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:24.8 occ:1.00 ND1 A:HIS177 2.0 26.4 1.0 ND1 A:HIS173 2.0 23.0 1.0 O A:CYS222 2.2 22.0 1.0 SG A:CYS222 2.2 19.6 1.0 CB A:CYS222 2.7 26.6 1.0 CG A:HIS177 2.9 24.6 1.0 CE1 A:HIS173 2.9 20.6 1.0 C A:CYS222 3.0 25.6 1.0 CE1 A:HIS177 3.0 27.6 1.0 CG A:HIS173 3.0 21.6 1.0 CB A:HIS177 3.2 19.8 1.0 CB A:HIS173 3.4 15.7 1.0 CA A:CYS222 3.4 26.8 1.0 CA A:HIS173 3.6 15.0 1.0 NE2 A:HIS173 4.1 23.1 1.0 CD2 A:HIS177 4.1 29.9 1.0 N A:THR223 4.1 23.6 1.0 NE2 A:HIS177 4.1 32.9 1.0 CD2 A:HIS173 4.1 20.6 1.0 N A:CYS222 4.6 23.9 1.0 N A:HIS173 4.6 15.2 1.0 C A:HIS173 4.6 15.5 1.0 CA A:THR223 4.6 25.8 1.0 H A:CYS222 4.6 28.6 1.0 O A:HIS173 4.6 19.1 1.0 O A:GLN172 4.7 18.9 1.0 H A:THR223 4.7 28.3 1.0 CA A:HIS177 4.7 20.0 1.0 HE2 A:HIS173 4.8 27.8 1.0 HE2 A:HIS177 4.9 39.5 1.0 CD1 A:TYR132 4.9 22.9 1.0 CE1 A:TYR132 4.9 25.9 1.0 C A:GLN172 5.0 21.9 1.0

Zinc binding site 2 out of 2 in the Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Tbbz within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:15.0 occ:1.00 ND1 B:HIS177 2.0 16.6 1.0 ND1 B:HIS173 2.0 15.9 1.0 O B:CYS222 2.1 16.3 1.0 SG B:CYS222 2.2 13.3 1.0 CB B:CYS222 2.8 17.2 1.0 C B:CYS222 2.9 11.8 1.0 CG B:HIS177 3.0 19.5 1.0 CE1 B:HIS177 3.0 15.0 1.0 CE1 B:HIS173 3.0 14.6 1.0 CG B:HIS173 3.0 15.2 1.0 CB B:HIS177 3.3 12.1 1.0 CB B:HIS173 3.3 12.2 1.0 CA B:CYS222 3.4 13.5 1.0 CA B:HIS173 3.6 11.5 1.0 N B:THR223 4.0 15.6 1.0 NE2 B:HIS177 4.1 19.5 1.0 NE2 B:HIS173 4.1 13.3 1.0 CD2 B:HIS177 4.1 16.3 1.0 CD2 B:HIS173 4.2 13.9 1.0 N B:HIS173 4.5 12.0 1.0 N B:CYS222 4.6 16.4 1.0 CA B:THR223 4.6 12.1 1.0 H B:CYS222 4.6 19.7 1.0 C B:HIS173 4.6 12.7 1.0 H B:THR223 4.6 18.7 1.0 O B:GLN172 4.7 10.1 1.0 O B:HIS173 4.7 11.3 1.0 CA B:HIS177 4.9 11.7 1.0 HE2 B:HIS177 4.9 23.4 1.0 C B:GLN172 4.9 10.3 1.0 HE2 B:HIS173 4.9 15.9 1.0 CE1 B:HIS227 5.0 11.6 1.0

K.K.Leung, B.H.Shilton. Quinone Reductase 2 Is An Adventitious Target of Protein Kinase CK2 Inhibitors Tbbz (Tbi) and Dmat. Biochemistry V. 54 47 2015.
ISSN: ISSN 0006-2960
PubMed: 25379648
DOI: 10.1021/BI500959T