Zinc in PDB 1xi2: Quinone Reductase 2 in Complex with Cancer Prodrug CB1954

The structure of Quinone Reductase 2 in Complex with Cancer Prodrug CB1954, PDB code: 1xi2 was solved by Y.Fu, L.Buryanovskyy, Z.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.20 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	83.475, 106.455, 56.690, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 23.3

The binding sites of Zinc atom in the Quinone Reductase 2 in Complex with Cancer Prodrug CB1954 (pdb code 1xi2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Quinone Reductase 2 in Complex with Cancer Prodrug CB1954, PDB code: 1xi2:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Quinone Reductase 2 in Complex with Cancer Prodrug CB1954


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Quinone Reductase 2 in Complex with Cancer Prodrug CB1954 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn231 b:19.6 occ:1.00 ND1 A:HIS173 2.2 17.1 1.0 O A:CYS222 2.2 20.7 1.0 ND1 A:HIS177 2.2 20.6 1.0 SG A:CYS222 2.4 19.5 1.0 CB A:CYS222 2.8 22.3 1.0 C A:CYS222 3.0 23.1 1.0 CE1 A:HIS173 3.1 17.9 1.0 CG A:HIS177 3.1 18.2 1.0 CG A:HIS173 3.2 16.0 1.0 CE1 A:HIS177 3.2 20.6 1.0 CB A:HIS177 3.3 16.1 1.0 CA A:CYS222 3.4 22.9 1.0 CB A:HIS173 3.5 15.2 1.0 CA A:HIS173 3.7 13.9 1.0 N A:THR223 4.0 24.1 1.0 O A:HOH1368 4.1 30.2 1.0 NE2 A:HIS173 4.2 18.2 1.0 CD2 A:HIS173 4.3 15.0 1.0 CD2 A:HIS177 4.3 19.5 1.0 NE2 A:HIS177 4.3 19.6 1.0 CA A:THR223 4.5 24.8 1.0 N A:HIS173 4.6 13.7 1.0 C A:HIS173 4.6 13.5 1.0 N A:CYS222 4.6 24.4 1.0 O A:HIS173 4.7 15.5 1.0 O A:GLN172 4.7 13.9 1.0 CA A:HIS177 4.8 15.7 1.0 C A:GLN172 5.0 12.9 1.0

Zinc binding site 2 out of 3 in the Quinone Reductase 2 in Complex with Cancer Prodrug CB1954


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Quinone Reductase 2 in Complex with Cancer Prodrug CB1954 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn232 b:12.6 occ:1.00 ND1 B:HIS173 2.1 11.8 1.0 O B:CYS222 2.1 11.3 1.0 ND1 B:HIS177 2.2 13.4 1.0 SG B:CYS222 2.3 12.0 1.0 CB B:CYS222 2.8 11.4 1.0 C B:CYS222 3.0 12.5 1.0 ZN B:ZN432 3.1 52.3 1.0 CE1 B:HIS173 3.1 12.5 1.0 CG B:HIS177 3.1 11.1 1.0 CG B:HIS173 3.1 10.6 1.0 CE1 B:HIS177 3.2 11.6 1.0 CB B:HIS177 3.3 9.9 1.0 CB B:HIS173 3.4 9.6 1.0 CA B:CYS222 3.5 12.9 1.0 CA B:HIS173 3.6 9.3 1.0 N B:THR223 4.1 12.1 1.0 NE2 B:HIS173 4.2 12.4 1.0 CD2 B:HIS173 4.2 11.6 1.0 CD2 B:HIS177 4.3 11.8 1.0 NE2 B:HIS177 4.3 12.1 1.0 N B:HIS173 4.5 9.6 1.0 C B:HIS173 4.6 10.1 1.0 CA B:THR223 4.6 12.8 1.0 O B:HIS173 4.6 10.5 1.0 N B:CYS222 4.6 14.6 1.0 O B:GLN172 4.7 9.8 1.0 CA B:HIS177 4.8 8.8 1.0 C B:GLN172 4.9 8.0 1.0

Zinc binding site 3 out of 3 in the Quinone Reductase 2 in Complex with Cancer Prodrug CB1954


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Quinone Reductase 2 in Complex with Cancer Prodrug CB1954 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn432 b:52.3 occ:1.00 C B:CYS222 2.6 12.5 1.0 N B:THR223 2.7 12.1 1.0 O B:CYS222 2.8 11.3 1.0 CE1 B:HIS227 2.8 11.1 1.0 CZ3 B:TRP169 2.9 13.0 1.0 ND1 B:HIS227 2.9 10.9 1.0 O B:THR223 2.9 12.1 1.0 C B:THR223 3.0 12.2 1.0 ZN B:ZN232 3.1 12.6 1.0 CA B:THR223 3.1 12.8 1.0 SG B:CYS222 3.3 12.0 1.0 ND1 B:HIS173 3.4 11.8 1.0 CA B:CYS222 3.4 12.9 1.0 CE3 B:TRP169 3.5 12.9 1.0 CB B:HIS173 3.5 9.6 1.0 CG B:HIS173 3.7 10.6 1.0 CH2 B:TRP169 3.8 13.0 1.0 N B:ALA224 3.9 13.0 1.0 CB B:CYS222 3.9 11.4 1.0 NE2 B:HIS227 4.0 9.5 1.0 CG B:HIS227 4.1 12.0 1.0 CE1 B:HIS173 4.3 12.5 1.0 CA B:HIS173 4.6 9.3 1.0 CB B:THR223 4.6 13.7 1.0 CA B:ALA224 4.6 13.4 1.0 CD2 B:HIS227 4.7 10.5 1.0 CD2 B:HIS173 4.7 11.6 1.0 CD2 B:TRP169 4.7 11.7 1.0 N B:CYS222 4.8 14.6 1.0 O B:PRO221 4.9 14.8 1.0 N B:HIS173 5.0 9.6 1.0 NE2 B:HIS173 5.0 12.4 1.0

Y.Fu, L.Buryanovskyy, Z.Zhang. Crystal Structure of Quinone Reductase 2 in Complex with Cancer Prodrug CB1954 Biochem.Biophys.Res.Commun. V. 336 332 2005.
ISSN: ISSN 0006-291X
PubMed: 16129418
DOI: 10.1016/J.BBRC.2005.08.081