Zinc in PDB 3tem: Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1

All present enzymatic activity of Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1:
1.10.99.2;

The structure of Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1, PDB code: 3tem was solved by M.S.Dunstan, D.Leys, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.28 / 1.45
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.764, 83.571, 106.281, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 16.5

The binding sites of Zinc atom in the Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1 (pdb code 3tem). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1, PDB code: 3tem:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn231 b:16.0 occ:0.88 O A:CYS222 2.0 17.1 1.0 ND1 A:HIS173 2.1 17.8 1.0 ND1 A:HIS177 2.1 18.0 1.0 SG A:CYS222 2.3 16.7 1.0 HB3 A:CYS222 2.6 22.1 1.0 CB A:CYS222 2.9 18.4 1.0 HA A:HIS173 2.9 16.1 1.0 C A:CYS222 2.9 22.8 1.0 CE1 A:HIS173 3.0 18.8 1.0 CG A:HIS177 3.1 14.8 1.0 CE1 A:HIS177 3.1 18.0 1.0 CG A:HIS173 3.1 14.6 1.0 HB2 A:HIS177 3.1 15.5 1.0 HB3 A:HIS177 3.2 15.5 1.0 HB2 A:HIS173 3.2 18.3 1.0 HE1 A:HIS173 3.2 22.6 1.0 HE1 A:HIS177 3.3 21.6 1.0 CB A:HIS177 3.3 12.9 1.0 CB A:HIS173 3.4 15.2 1.0 CA A:CYS222 3.4 16.6 1.0 CA A:HIS173 3.6 13.4 1.0 HB2 A:CYS222 3.7 22.1 1.0 HA A:CYS222 4.0 19.9 1.0 HA A:THR223 4.0 22.6 1.0 N A:THR223 4.0 19.0 1.0 NE2 A:HIS173 4.1 18.8 1.0 NE2 A:HIS177 4.2 19.1 1.0 CD2 A:HIS177 4.2 16.8 1.0 CD2 A:HIS173 4.2 15.8 1.0 HE1 A:HIS227 4.3 18.7 1.0 HB3 A:HIS173 4.4 18.3 1.0 N A:HIS173 4.5 12.3 1.0 CA A:THR223 4.5 18.8 1.0 HZ3 A:TRP169 4.6 22.8 1.0 N A:CYS222 4.6 18.1 1.0 H A:CYS222 4.6 21.7 1.0 C A:HIS173 4.6 12.9 1.0 HE1 A:TYR132 4.6 16.6 1.0 O A:GLN172 4.6 13.3 1.0 O A:HIS173 4.7 12.9 1.0 HD1 A:TYR132 4.7 16.7 1.0 H A:THR223 4.7 22.8 1.0 CA A:HIS177 4.9 11.8 1.0 C A:GLN172 4.9 11.1 1.0 HE2 A:HIS173 4.9 22.6 1.0 HE2 A:HIS177 5.0 23.0 1.0

Zinc binding site 2 out of 2 in the Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Quinone Oxidoreductase (NQ02) Bound to the Imidazoacridin-6-One 6A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn231 b:22.9 occ:1.00 ND1 B:HIS173 2.0 22.1 1.0 ND1 B:HIS177 2.0 24.2 1.0 O B:CYS222 2.0 20.9 1.0 SG B:CYS222 2.3 22.2 1.0 HB3 B:CYS222 2.5 27.6 1.0 CB B:CYS222 2.8 23.0 1.0 C B:CYS222 2.9 32.6 1.0 HA B:HIS173 2.9 18.3 1.0 CE1 B:HIS173 3.0 24.5 1.0 CG B:HIS177 3.0 19.6 1.0 HB2 B:HIS177 3.0 21.4 1.0 CE1 B:HIS177 3.1 24.7 1.0 CG B:HIS173 3.1 20.3 1.0 HB3 B:HIS177 3.1 21.4 1.0 HE1 B:HIS173 3.1 29.4 1.0 HB2 B:HIS173 3.2 20.4 1.0 CB B:HIS177 3.2 17.8 1.0 HE1 B:HIS177 3.3 29.6 1.0 CA B:CYS222 3.4 27.6 1.0 CB B:HIS173 3.4 17.0 1.0 CA B:HIS173 3.6 15.3 1.0 HB2 B:CYS222 3.7 27.6 1.0 HA B:CYS222 4.0 33.2 1.0 N B:THR223 4.0 27.1 1.0 HA B:THR223 4.0 31.9 1.0 NE2 B:HIS173 4.1 22.4 1.0 CD2 B:HIS177 4.1 21.3 1.0 NE2 B:HIS177 4.1 24.2 1.0 CD2 B:HIS173 4.2 18.7 1.0 O B:HOH389 4.2 48.5 1.0 HE1 B:HIS227 4.2 23.1 1.0 HB3 B:HIS173 4.4 20.4 1.0 HE1 B:TYR132 4.5 23.5 1.0 N B:CYS222 4.5 27.3 1.0 CA B:THR223 4.5 26.6 1.0 H B:CYS222 4.6 32.7 1.0 HZ3 B:TRP169 4.6 25.0 1.0 C B:HIS173 4.6 16.5 1.0 HD1 B:TYR132 4.6 25.8 1.0 N B:HIS173 4.6 16.8 1.0 O B:HIS173 4.6 17.5 1.0 O B:GLN172 4.7 17.7 1.0 H B:THR223 4.7 32.5 1.0 CA B:HIS177 4.8 20.1 1.0 HE2 B:HIS173 4.9 26.9 1.0 HE2 B:HIS177 4.9 29.1 1.0 C B:GLN172 5.0 14.9 1.0 HD2 B:HIS177 5.0 25.6 1.0

M.S.Dunstan, J.Barnes, M.Humphries, R.C.Whitehead, R.A.Bryce, D.Leys, I.J.Stratford, K.A.Nolan. Novel Inhibitors of Nrh:Quinone Oxidoreductase 2 (NQO2): Crystal Structures, Biochemical Activity, and Intracellular Effects of Imidazoacridin-6-Ones. J.Med.Chem. V. 54 6597 2011.
ISSN: ISSN 0022-2623
PubMed: 21859103
DOI: 10.1021/JM200416E