Chlorine in PDB 1oo6: Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862

All present enzymatic activity of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862:
1.6.99.7;

The structure of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862, PDB code: 1oo6 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)	19.58 / 2.00
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	57.690, 57.690, 266.670, 90.00, 90.00, 90.00
R / Rfree (%)	23.1 / 28.6

The binding sites of Chlorine atom in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862 (pdb code 1oo6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862, PDB code: 1oo6:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl219 b:23.4 occ:1.00 CL1 A:SN2219 0.0 23.4 1.0 C10 A:SN2219 1.8 23.4 1.0 C8 A:SN2219 2.8 23.4 1.0 O5 A:SN2219 2.8 23.4 1.0 N2 A:SN2219 3.1 23.4 1.0 C6 A:SN2219 3.1 23.4 1.0 C1 A:SN2219 3.2 23.4 1.0 N3 A:SN2219 3.3 23.4 1.0 NZ B:LYS74 3.5 31.8 1.0 O2 B:FMN220 3.7 23.4 1.0 CD1 B:PHE70 3.8 16.2 0.5 OD1 B:ASN71 3.8 29.1 1.0 C5 A:SN2219 3.9 23.4 1.0 C2 A:SN2219 3.9 23.4 1.0 O2 A:SN2219 4.0 23.4 1.0 CE1 B:PHE70 4.0 16.2 0.5 N3 B:FMN220 4.2 23.4 1.0 C2 B:FMN220 4.3 23.4 1.0 C3 A:SN2219 4.5 23.4 1.0 C4 A:SN2219 4.6 23.4 1.0 CG B:PHE70 4.6 16.2 0.5 CG B:ASN71 4.7 29.1 1.0 C7 A:SN2219 4.8 23.4 1.0 CE B:LYS74 4.8 31.8 1.0

Chlorine binding site 2 out of 4 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl219 b:23.4 occ:1.00 CL2 A:SN2219 0.0 23.4 1.0 C9 A:SN2219 1.8 23.4 1.0 C7 A:SN2219 2.9 23.4 1.0 NZ A:LYS119 3.0 63.7 1.0 CA A:GLY120 3.4 41.5 1.0 N3 A:SN2219 3.5 23.4 1.0 C8 A:SN2219 3.6 23.4 1.0 C2 A:SN2219 3.7 23.4 1.0 C1 A:SN2219 4.1 23.4 1.0 N A:GLY120 4.1 41.5 1.0 CE A:LYS119 4.2 63.7 1.0 O4 A:SN2219 4.3 23.4 1.0 CD A:LYS119 4.3 63.7 1.0 O A:ALA116 4.5 33.7 1.0 C A:GLY120 4.7 41.5 1.0 O A:GLY120 4.9 41.5 1.0 C3 A:SN2219 5.0 23.4 1.0 C A:LYS119 5.0 34.4 1.0

Chlorine binding site 3 out of 4 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:23.4 occ:1.00 CL1 A:SN2221 0.0 23.4 1.0 C10 A:SN2221 1.8 23.4 1.0 C8 A:SN2221 2.7 23.4 1.0 CB A:PHE70 3.4 60.0 1.0 N3 A:SN2221 3.7 23.4 1.0 C7 A:SN2221 3.8 23.4 1.0 CA A:PHE70 4.2 23.4 1.0 CG A:PHE70 4.5 60.0 1.0 CL2 A:SN2221 4.6 23.4 1.0 C9 A:SN2221 4.7 23.4 1.0 O A:PHE70 4.7 23.4 1.0 C1 A:SN2221 5.0 23.4 1.0 C A:PHE70 5.0 23.4 1.0

Chlorine binding site 4 out of 4 in the Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Nitroreductase From E-Coli in Complex with the Dinitrobenzamide Prodrug SN23862 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl221 b:23.4 occ:1.00 CL2 A:SN2221 0.0 23.4 1.0 C9 A:SN2221 1.8 23.4 1.0 C7 A:SN2221 2.9 23.4 1.0 O A:LYS14 3.6 19.8 1.0 O A:HOH273 3.7 47.0 1.0 N3 A:SN2221 3.8 23.4 1.0 NZ A:LYS74 4.0 27.4 1.0 O A:PHE70 4.3 23.4 1.0 C8 A:SN2221 4.4 23.4 1.0 CL1 A:SN2221 4.6 23.4 1.0 CE2 A:PHE199 4.6 63.4 1.0 C A:LYS14 4.6 19.8 1.0 CB A:LYS14 4.7 20.8 1.0 C10 A:SN2221 4.8 23.4 1.0 C1 A:SN2221 4.8 23.4 1.0 CZ A:PHE199 4.9 63.4 1.0

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