Bromine in PDB 1oon: Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217

All present enzymatic activity of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217:
1.6.99.7;

The structure of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217, PDB code: 1oon was solved by E.Johansson, G.N.Parkinson, W.A.Denny, S.Neidle, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.33 / 2.49
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.340, 57.340, 264.750, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 26.4

The binding sites of Bromine atom in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217 (pdb code 1oon). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217, PDB code: 1oon:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br362 b:91.6 occ:1.00 BR1 A:BEL362 0.0 91.6 1.0 C8 A:BEL362 1.8 91.6 1.0 C7 A:BEL362 2.7 91.6 1.0 N2 A:BEL362 3.7 91.6 1.0 C5 A:BEL362 3.7 91.6 1.0 CD B:LYS14 3.9 32.6 1.0 C6 A:BEL362 4.0 91.6 1.0 NZ B:LYS14 4.2 31.7 1.0 O B:HOH416 4.2 46.8 1.0 O2 B:FMN361 4.3 42.1 1.0 O B:HOH413 4.4 59.9 1.0 NZ B:LYS74 4.4 32.2 1.0 CE B:LYS14 4.5 32.2 1.0 C9 A:BEL362 4.6 91.6 1.0 C4 A:BEL362 4.7 91.6 1.0 CG B:LYS14 4.9 33.1 1.0

Bromine binding site 2 out of 2 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN27217 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br362 b:91.6 occ:1.00 BR2 A:BEL362 0.0 91.6 1.0 C10 A:BEL362 1.8 91.6 1.0 C9 A:BEL362 2.7 91.6 1.0 N2 A:BEL362 3.8 91.6 1.0 C7 A:BEL362 4.0 91.6 1.0 C8 A:BEL362 4.2 91.6 1.0 O A:ALA116 4.5 49.5 1.0 CE2 B:PHE70 4.7 40.6 0.5 CD2 B:PHE70 4.9 40.5 0.5

E.Johansson, G.N.Parkinson, W.A.Denny, S.Neidle. Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs and of the Enzyme Active Form J.Med.Chem. V. 46 4009 2003.
ISSN: ISSN 0022-2623
PubMed: 12954054
DOI: 10.1021/JM030843B