Zinc in PDB 3ox3: X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values

All present enzymatic activity of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values:
1.10.99.2;

The structure of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values, PDB code: 3ox3 was solved by S.D.Pegan, M.Sturdy, G.Ferry, P.Delagrange, J.A.Boutin, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.80 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.421, 83.607, 106.407, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.9

The binding sites of Zinc atom in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values (pdb code 3ox3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values, PDB code: 3ox3:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn231 b:30.4 occ:1.00 ND1 A:HIS177 2.1 26.0 1.0 ND1 A:HIS173 2.1 23.1 1.0 O A:CYS222 2.3 34.0 1.0 SG A:CYS222 2.3 31.9 1.0 CB A:CYS222 2.8 33.5 1.0 CG A:HIS177 3.0 23.5 1.0 C A:CYS222 3.0 33.8 1.0 CG A:HIS173 3.1 22.1 1.0 CE1 A:HIS173 3.1 23.8 1.0 CE1 A:HIS177 3.2 26.8 1.0 CB A:HIS177 3.2 20.5 1.0 CB A:HIS173 3.4 20.1 1.0 CA A:CYS222 3.5 33.9 1.0 CA A:HIS173 3.6 19.6 1.0 N A:THR223 4.1 34.0 1.0 CD2 A:HIS177 4.2 25.2 1.0 NE2 A:HIS173 4.2 24.1 1.0 CD2 A:HIS173 4.2 23.0 1.0 NE2 A:HIS177 4.2 26.0 1.0 N A:HIS173 4.6 19.2 1.0 C A:HIS173 4.6 19.1 1.0 O A:HIS173 4.6 19.1 1.0 CA A:THR223 4.6 34.0 1.0 O A:GLN172 4.6 19.1 1.0 N A:CYS222 4.6 34.2 1.0 CA A:HIS177 4.7 20.3 1.0 C A:GLN172 4.9 18.6 1.0 CE1 A:TYR132 4.9 29.4 1.0 CD1 A:TYR132 5.0 29.8 1.0 CE1 A:HIS227 5.0 33.1 1.0

Zinc binding site 2 out of 2 in the X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Structural Study of Quinone Reductase II Inhibition By Compounds with Micromolar to Nanomolar Range IC50 Values within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn231 b:22.2 occ:1.00 ND1 B:HIS173 2.1 18.4 1.0 ND1 B:HIS177 2.1 19.4 1.0 O B:CYS222 2.2 20.9 1.0 SG B:CYS222 2.3 22.0 1.0 CB B:CYS222 2.8 21.5 1.0 C B:CYS222 3.0 21.3 1.0 CG B:HIS173 3.0 16.9 1.0 CE1 B:HIS173 3.0 18.8 1.0 CG B:HIS177 3.0 16.6 1.0 CE1 B:HIS177 3.1 19.0 1.0 CB B:HIS177 3.3 12.7 1.0 CB B:HIS173 3.3 13.5 1.0 CA B:CYS222 3.4 21.3 1.0 CA B:HIS173 3.5 13.7 1.0 N B:THR223 4.1 20.5 1.0 NE2 B:HIS173 4.1 18.7 1.0 CD2 B:HIS173 4.1 17.9 1.0 CD2 B:HIS177 4.2 18.6 1.0 NE2 B:HIS177 4.2 19.5 1.0 N B:HIS173 4.4 13.2 1.0 C B:HIS173 4.5 12.6 1.0 N B:CYS222 4.6 21.4 1.0 O B:GLN172 4.6 12.3 1.0 O B:HIS173 4.6 12.4 1.0 CA B:THR223 4.6 20.8 1.0 C B:GLN172 4.8 12.7 1.0 CA B:HIS177 4.8 12.3 1.0

S.D.Pegan, M.Sturdy, G.Ferry, P.Delagrange, J.A.Boutin, A.D.Mesecar. X-Ray Structural Studies of Quinone Reductase 2 Nanomolar Range Inhibitors. Protein Sci. V. 20 1182 2011.
ISSN: ISSN 0961-8368
PubMed: 21538647
DOI: 10.1002/PRO.647