Zinc in PDB 2bzs: Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex.

The structure of Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex., PDB code: 2bzs was solved by M.M.Abu Khader, J.T.Heap, C.De Matteis, B.Kellam, S.W.Doughty, N.Minton, M.Paoli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.830, 106.110, 61.650, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.7

The binding sites of Zinc atom in the Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex. (pdb code 2bzs). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex., PDB code: 2bzs:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn231 b:30.2 occ:1.00 ND1 A:HIS173 1.9 23.1 1.0 O A:CYS222 2.0 28.2 1.0 ND1 A:HIS177 2.1 26.1 1.0 SG A:CYS222 2.3 31.0 1.0 CB A:CYS222 2.8 32.0 1.0 CE1 A:HIS173 2.9 26.1 1.0 C A:CYS222 2.9 31.1 1.0 CG A:HIS173 3.0 25.5 1.0 CG A:HIS177 3.1 24.1 1.0 CE1 A:HIS177 3.1 25.4 1.0 CB A:HIS177 3.3 22.9 1.0 CA A:CYS222 3.4 31.0 1.0 CB A:HIS173 3.4 24.7 1.0 CA A:HIS173 3.7 24.6 1.0 NE2 A:HIS173 4.0 25.9 1.0 N A:THR223 4.0 30.5 1.0 CD2 A:HIS173 4.1 26.2 1.0 CD2 A:HIS177 4.2 23.0 1.0 NE2 A:HIS177 4.2 25.4 1.0 CA A:THR223 4.6 30.2 1.0 N A:CYS222 4.6 30.4 1.0 N A:HIS173 4.6 24.8 1.0 C A:HIS173 4.6 25.0 1.0 O A:HOH2158 4.7 44.3 1.0 O A:HIS173 4.7 25.2 1.0 O A:GLN172 4.8 25.1 1.0 CA A:HIS177 4.9 22.3 1.0

Zinc binding site 2 out of 2 in the Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Binding of Anti-Cancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex. within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn232 b:54.2 occ:1.00 ND1 B:HIS173 1.9 36.7 1.0 O B:CYS222 1.9 49.4 1.0 ND1 B:HIS177 2.3 40.1 1.0 SG B:CYS222 2.4 50.6 1.0 CE1 B:HIS173 2.8 36.3 1.0 CG B:HIS173 2.9 33.7 1.0 C B:CYS222 3.0 49.5 1.0 CB B:CYS222 3.1 49.6 1.0 CG B:HIS177 3.2 36.0 1.0 CE1 B:HIS177 3.3 40.4 1.0 CB B:HIS173 3.3 31.0 1.0 CB B:HIS177 3.5 31.9 1.0 CA B:HIS173 3.6 29.8 1.0 CA B:CYS222 3.6 49.4 1.0 NE2 B:HIS173 3.9 36.3 1.0 CD2 B:HIS173 4.0 34.1 1.0 N B:THR223 4.1 48.9 1.0 NE2 B:HIS177 4.4 36.4 1.0 CD2 B:HIS177 4.4 38.3 1.0 N B:HIS173 4.5 29.9 1.0 CA B:THR223 4.5 49.3 1.0 C B:HIS173 4.6 29.4 1.0 O B:GLN172 4.6 30.5 1.0 O B:HIS173 4.7 29.8 1.0 N B:CYS222 4.8 49.0 1.0 C B:GLN172 4.8 28.7 1.0 CZ3 B:TRP169 5.0 34.1 1.0 CA B:HIS177 5.0 31.1 1.0

M.M.Abu Khader, J.T.Heap, C.De Matteis, B.Kellam, S.W.Doughty, N.Minton, M.Paoli. Binding of the Anticancer Prodrug CB1954 to the Activating Enzyme NQO2 Revealed By the Crystal Structure of Their Complex. J.Med.Chem. V. 48 7714 2005.
ISSN: ISSN 0022-2623
PubMed: 16302811
DOI: 10.1021/JM050730N