Bromine in the structure of Crystal Structure Of the Dimeric C-Terminal Domain of Tonb (pdb 1ihr)

The binding sites of Bromine atom in the structure of Crystal Structure Of the Dimeric C-Terminal Domain of Tonb (pdb code 1ihr). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1ihr structure was solved by C.CHANG, A.MOOSER, A.PLUCKTHUN, A.WLODAWER, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-1.6 Space group P21212 a (A) 63.770 b (A) 86.330 c (A) 26.550 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16 Rfree (%) 23 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1ihr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1ihr. 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: Ala165, A: Arg166, A: Tyr215, A: Glu216, A: Hoh317, A: Hoh365, conact list: Atom Atom Distance (A) Br C A:Ala165 4.17 Br CB A:Ala165 4.19 Br CA A:Ala165 3.94 Br N A:Arg166 3.36 Br CB A:Arg166 3.85 Br CD A:Arg166 4.37 Br CG A:Arg166 3.81 Br NE A:Arg166 4.41 Br CA A:Arg166 4.21 Br CB A:Tyr215 4.02 Br CE2 A:Tyr215 4.85 Br CD2 A:Tyr215 3.79 Br C A:Tyr215 4.22 Br CG A:Tyr215 4.39 Br CA A:Tyr215 4.08 Br N A:Glu216 3.41 Br CB A:Glu216 4.01 Br OE2 A:Glu216 4.98 Br CA A:Glu216 4.32 Br O A:Hoh317 4.59 Br O A:Hoh365 2.87 interactive model: Bromine binding site 2 out of 4 in 1ihr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1ihr. 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: Arg211, A: Arg212, A: Hoh316, A: Hoh334, A: Hoh363, A: Hoh394, conact list: Atom Atom Distance (A) Br CZ A:Arg211 4.86 Br NH1 A:Arg211 3.89 Br CD A:Arg212 4.20 Br CZ A:Arg212 4.39 Br CG A:Arg212 3.90 Br NE A:Arg212 4.70 Br NH1 A:Arg212 3.31 Br O A:Hoh316 4.34 Br O A:Hoh334 2.95 Br O A:Hoh363 4.80 Br O A:Hoh394 3.68 interactive model: Bromine binding site 3 out of 4 in 1ihr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1ihr. 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: Arg211, B: Arg212, B: Hoh356, B: Hoh411, conact list: Atom Atom Distance (A) Br CB B:Arg211 4.99 Br CZ B:Arg211 4.50 Br NH2 B:Arg211 4.99 Br NH1 B:Arg211 3.85 Br CD B:Arg212 4.33 Br CZ B:Arg212 4.97 Br CG B:Arg212 3.86 Br NH1 B:Arg212 3.94 Br O B:Hoh356 2.93 Br O B:Hoh411 3.42 interactive model: Bromine binding site 4 out of 4 in 1ihr Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1ihr. 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: Arg166, B: Tyr215, B: Glu216, B: Hoh364, B: Hoh378, B: Hoh406, conact list: Atom Atom Distance (A) Br N B:Arg166 4.12 Br CB B:Arg166 3.57 Br CD B:Arg166 3.76 Br CG B:Arg166 4.15 Br NE B:Arg166 4.95 Br CA B:Arg166 4.48 Br CB B:Tyr215 3.85 Br CE2 B:Tyr215 4.74 Br CD2 B:Tyr215 3.68 Br C B:Tyr215 4.07 Br CG B:Tyr215 4.24 Br CA B:Tyr215 3.91 Br N B:Glu216 3.21 Br CB B:Glu216 3.93 Br CA B:Glu216 4.18 Br O B:Hoh364 4.56 Br O B:Hoh378 3.44 Br O B:Hoh406 4.20 interactive model: