Bromine in the structure of Structure of The U65C Mutant A-Riboswitch Aptamer From the Bacillus Subtilis Pbue Operon (pdb 3ivn)

The binding sites of Bromine atom in the structure of Structure of The U65C Mutant A-Riboswitch Aptamer From the Bacillus Subtilis Pbue Operon (pdb code 3ivn). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3ivn structure was solved by V.DELFOSSE, P.DAGENAIS, D.CHAUSSE, G.DI TOMASSO, P.LEGAULT, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 26.0-2.8 Space group C121 a (A) 124.930 b (A) 46.330 c (A) 87.240 alpha (°) 90.00 beta (°) 120.04 gamma (°) 90.00 Rfactor (%) 22.7 Rfree (%) 27.7 Bromine Binding Sites: Bromine binding site 1 out of 2 in 3ivn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3ivn. 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: G48, A: A49, A: C60, A: C61, A: Br107, conact list: Atom Atom Distance (A) Br N2 A:G48 4.11 Br N3 A:A49 4.32 Br C2 A:A49 4.50 Br C2 A:C60 4.15 Br N1 A:C60 4.52 Br C1' A:C60 3.83 Br O2 A:C60 3.05 Br O4' A:C60 5.00 Br C2' A:C60 3.59 Br O2' A:C60 2.95 Br C6 A:C61 4.84 Br N1 A:C61 4.55 Br C1' A:C61 3.92 Br O4' A:C61 3.23 Br C5' A:C61 4.75 Br C4' A:C61 4.28 Br BR A:Br107 3.23 interactive model: Bromine binding site 2 out of 2 in 3ivn Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3ivn. 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: G48, A: A49, A: C60, A: C61, A: Br106, A: Hoh139, conact list: Atom Atom Distance (A) Br N3 A:G48 4.57 Br N2 A:G48 3.21 Br C2 A:G48 4.31 Br N9 A:A49 4.88 Br N3 A:A49 4.72 Br C1' A:A49 4.21 Br C2' A:A49 4.87 Br O2' A:A49 4.41 Br O2 A:C60 4.80 Br C2 A:C61 4.89 Br N1 A:C61 4.77 Br C1' A:C61 3.97 Br O2 A:C61 4.34 Br O4' A:C61 4.33 Br C2' A:C61 4.84 Br O2' A:C61 4.35 Br BR A:Br106 3.23 Br O A:Hoh139 3.79 interactive model: