Bromine in the structure of Nitroreductase From E-Coli in Complex With the Dinitrobenzamide Prodrug SN27217 (pdb 1oon)

The binding sites of Bromine atom in the structure of Nitroreductase From E-Coli in Complex With the Dinitrobenzamide Prodrug SN27217 (pdb code 1oon). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1oon structure was solved by E.JOHANSSON, G.N.PARKINSON, W.A.DENNY, S.NEIDLE, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.3-2.5 Space group P41212 a (A) 57.340 b (A) 57.340 c (A) 264.750 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 21.4 Rfree (%) 26.4 Bromine Binding Sites: Bromine binding site 1 out of 2 in 1oon Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1oon. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: B: Lys14, B: Lys74, A: Bel362, B: Fmn361, B: Hoh413, B: Hoh416, conact list: Atom Atom Distance (A) Br CE B:Lys14 4.46 Br CD B:Lys14 3.92 Br CG B:Lys14 4.90 Br NZ B:Lys14 4.19 Br NZ B:Lys74 4.44 Br C9 A:Bel362 4.62 Br N2 A:Bel362 3.68 Br BR1 A:Bel362 0.00 Br C8 A:Bel362 1.82 Br C6 A:Bel362 4.00 Br C5 A:Bel362 3.74 Br C7 A:Bel362 2.70 Br C4 A:Bel362 4.72 Br O2 B:Fmn361 4.33 Br O B:Hoh413 4.41 Br O B:Hoh416 4.25 interactive model: Bromine binding site 2 out of 2 in 1oon Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1oon. Coordination sphere was calculated for all residues within 5.0 Angstroms distance from the central Bromine atom, shown by VdW sphere Residues shown as a stick model or VDW spheres: A: Ala116, B: Phe70, A: Bel362, conact list: Atom Atom Distance (A) Br O A:Ala116 4.54 Br CE2 B:Phe70 4.73 Br CD2 B:Phe70 4.87 Br C9 A:Bel362 2.73 Br N2 A:Bel362 3.76 Br C8 A:Bel362 4.24 Br C7 A:Bel362 3.96 Br C10 A:Bel362 1.81 Br BR2 A:Bel362 0.00 interactive model: