Zinc in PDB 4u7h: Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Dmat

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

The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Dmat, PDB code: 4u7h 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)	30.02 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.250, 83.010, 106.480, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 20.7

The structure of Oxidized Quinone Reductase 2 in Complex with CK2 Inhibitor Dmat 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 Dmat (pdb code 4u7h). 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 Dmat, PDB code: 4u7h:
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 Dmat


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 Dmat within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:24.7 occ:1.00 ND1 A:HIS173 2.0 17.5 1.0 ND1 A:HIS177 2.0 24.9 1.0 O A:CYS222 2.1 16.2 1.0 SG A:CYS222 2.3 21.1 1.0 HB3 A:CYS222 2.5 22.7 1.0 CB A:CYS222 2.8 18.9 1.0 CE1 A:HIS173 2.9 20.5 1.0 HA A:HIS173 2.9 19.5 1.0 CG A:HIS177 2.9 21.3 1.0 C A:CYS222 2.9 20.0 1.0 CE1 A:HIS177 3.0 22.0 1.0 HE1 A:HIS173 3.0 24.6 1.0 HB2 A:HIS177 3.0 23.0 1.0 CG A:HIS173 3.0 19.6 1.0 HB3 A:HIS177 3.1 23.0 1.0 HE1 A:HIS177 3.2 26.4 1.0 CB A:HIS177 3.2 19.2 1.0 HB2 A:HIS173 3.3 19.4 1.0 CA A:CYS222 3.4 23.0 1.0 CB A:HIS173 3.5 16.2 1.0 HB2 A:CYS222 3.6 22.7 1.0 CA A:HIS173 3.7 16.2 1.0 HA A:CYS222 3.9 27.6 1.0 NE2 A:HIS173 4.0 21.8 1.0 N A:THR223 4.1 24.0 1.0 CD2 A:HIS177 4.1 23.5 1.0 NE2 A:HIS177 4.1 23.9 1.0 HA A:THR223 4.1 28.3 1.0 CD2 A:HIS173 4.1 18.6 1.0 HE1 A:HIS227 4.2 24.0 1.0 HD1 A:TYR132 4.4 24.9 1.0 HB3 A:HIS173 4.4 19.4 1.0 HE1 A:TYR132 4.5 25.8 1.0 N A:CYS222 4.5 21.9 1.0 HZ3 A:TRP169 4.5 24.5 1.0 H A:CYS222 4.6 26.3 1.0 CA A:THR223 4.6 23.6 1.0 N A:HIS173 4.6 17.7 1.0 C A:HIS173 4.6 19.0 1.0 O A:HIS173 4.7 19.6 1.0 O A:GLN172 4.7 19.8 1.0 H A:THR223 4.7 28.8 1.0 CA A:HIS177 4.7 17.9 1.0 HE2 A:HIS173 4.8 26.2 1.0 HE2 A:HIS177 4.9 28.7 1.0 HD2 A:HIS177 4.9 28.1 1.0 CD1 A:TYR132 4.9 20.8 1.0 CE1 A:HIS227 5.0 20.0 1.0 CE1 A:TYR132 5.0 21.5 1.0 C A:GLN172 5.0 18.2 1.0 HD2 A:HIS173 5.0 22.4 1.0

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


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 Dmat within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn302 b:17.3 occ:1.00 ND1 B:HIS173 2.0 14.3 1.0 O B:CYS222 2.0 14.3 1.0 ND1 B:HIS177 2.0 20.2 1.0 SG B:CYS222 2.3 15.4 1.0 HB3 B:CYS222 2.6 16.0 1.0 CB B:CYS222 2.9 13.3 1.0 C B:CYS222 2.9 19.7 1.0 HA B:HIS173 2.9 14.2 1.0 CE1 B:HIS173 2.9 16.9 1.0 CE1 B:HIS177 3.0 18.1 1.0 CG B:HIS177 3.0 16.0 1.0 HE1 B:HIS173 3.1 20.3 1.0 CG B:HIS173 3.1 12.6 1.0 HB3 B:HIS177 3.1 17.4 1.0 HB2 B:HIS177 3.2 17.4 1.0 HB2 B:HIS173 3.2 17.0 1.0 HE1 B:HIS177 3.2 21.7 1.0 CB B:HIS177 3.3 14.5 1.0 CA B:CYS222 3.4 15.9 1.0 CB B:HIS173 3.5 14.2 1.0 CA B:HIS173 3.6 11.8 1.0 HB2 B:CYS222 3.8 16.0 1.0 HA B:CYS222 4.0 19.1 1.0 N B:THR223 4.0 15.4 1.0 NE2 B:HIS173 4.1 16.2 1.0 HA B:THR223 4.1 21.8 1.0 NE2 B:HIS177 4.1 20.2 1.0 CD2 B:HIS173 4.2 13.0 1.0 CD2 B:HIS177 4.2 17.7 1.0 HE1 B:HIS227 4.3 16.3 1.0 HB3 B:HIS173 4.4 17.0 1.0 N B:HIS173 4.5 12.2 1.0 HE1 B:TYR132 4.5 19.1 1.0 N B:CYS222 4.6 17.8 1.0 CA B:THR223 4.6 18.1 1.0 H B:CYS222 4.6 21.3 1.0 C B:HIS173 4.6 15.9 1.0 O B:HIS173 4.6 13.7 1.0 HZ3 B:TRP169 4.6 17.3 1.0 HD1 B:TYR132 4.6 20.7 1.0 O B:GLN172 4.6 13.2 1.0 H B:THR223 4.7 18.5 1.0 O B:HOH619 4.7 36.3 1.0 HE2 B:HIS173 4.8 19.4 1.0 CA B:HIS177 4.8 14.1 1.0 C B:GLN172 4.9 12.3 1.0 HE2 B:HIS177 4.9 24.3 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