Bromine in the structure of Use Of Synthetic Symmetrization in the Crystallization and Structure Determination of Cela From Thermotoga Maritima (pdb 3o7o)

The binding sites of Bromine atom in the structure of Use Of Synthetic Symmetrization in the Crystallization and Structure Determination of Cela From Thermotoga Maritima (pdb code 3o7o). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3o7o structure was solved by G.J.FORSE, N.RAM, T.O.YEATES, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.2-2.4 Space group P63 a (A) 114.028 b (A) 114.028 c (A) 98.818 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 17.6 Rfree (%) 21.6 Bromine Binding Sites: Bromine binding site 1 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3o7o. 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: Gly168, A: Thr169, A: Leu186, A: Lys187, A: Cys188, conact list: Atom Atom Distance (A) Br C A:Gly168 4.21 Br CA A:Gly168 4.08 Br O A:Thr169 3.73 Br N A:Thr169 3.34 Br CB A:Thr169 4.02 Br OG1 A:Thr169 4.34 Br C A:Thr169 4.37 Br CA A:Thr169 4.11 Br CD1 A:Leu186 3.84 Br CG A:Leu186 4.61 Br N A:Lys187 4.12 Br CB A:Lys187 4.00 Br C A:Lys187 4.37 Br CA A:Lys187 4.37 Br N A:Cys188 3.67 Br CB A:Cys188 3.60 Br SG A:Cys188 3.66 Br CA A:Cys188 4.28 interactive model: Bromine binding site 2 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3o7o. 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: His105, A: His106, A: Glu107, A: Gln242, A: Phe243, conact list: Atom Atom Distance (A) Br O A:His105 4.51 Br CB A:His105 4.63 Br ND1 A:His105 3.94 Br C A:His105 4.20 Br CE1 A:His105 4.96 Br CG A:His105 4.77 Br O A:His106 4.20 Br N A:His106 3.82 Br C A:His106 3.66 Br CA A:His106 3.73 Br N A:Glu107 3.79 Br CA A:Glu107 4.59 Br O A:Gln242 3.82 Br C A:Gln242 4.29 Br N A:Phe243 4.55 Br CA A:Phe243 4.36 interactive model: Bromine binding site 3 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3o7o. 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: Pro158, A: Phe159, A: Val160, A: Lys196, A: Phe197, A: Asp198, A: His201, A: Hoh273, A: Hoh286, conact list: Atom Atom Distance (A) Br O A:Pro158 4.69 Br CB A:Pro158 5.00 Br C A:Pro158 4.91 Br CG A:Pro158 4.88 Br N A:Phe159 4.94 Br CA A:Phe159 4.73 Br CG2 A:Val160 4.58 Br O A:Lys196 4.63 Br C A:Phe197 4.87 Br CA A:Phe197 4.55 Br N A:Asp198 4.74 Br NE2 A:His201 4.83 Br O A:Hoh273 3.90 Br O A:Hoh286 3.23 interactive model: Bromine binding site 4 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3o7o. 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: Glu167, B: Gly168, B: Thr169, B: Leu186, B: Lys187, B: Cys188, conact list: Atom Atom Distance (A) Br O B:Glu167 4.87 Br C B:Gly168 4.02 Br CA B:Gly168 3.92 Br O B:Thr169 3.63 Br N B:Thr169 3.15 Br CB B:Thr169 4.01 Br OG1 B:Thr169 4.28 Br C B:Thr169 4.24 Br CA B:Thr169 3.96 Br CD1 B:Leu186 3.83 Br CG B:Leu186 4.50 Br N B:Lys187 4.16 Br CB B:Lys187 4.06 Br C B:Lys187 4.52 Br CG B:Lys187 4.93 Br CA B:Lys187 4.46 Br N B:Cys188 3.81 Br CB B:Cys188 3.75 Br SG B:Cys188 3.66 Br CA B:Cys188 4.43 interactive model: Bromine binding site 5 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3o7o. 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: His105, B: His106, B: Glu107, B: Gln242, B: Phe243, conact list: Atom Atom Distance (A) Br O B:His105 4.17 Br CB B:His105 4.23 Br ND1 B:His105 3.26 Br C B:His105 3.93 Br CE1 B:His105 4.24 Br CG B:His105 4.19 Br CA B:His105 4.69 Br O B:His106 4.27 Br N B:His106 3.73 Br C B:His106 3.76 Br CA B:His106 3.72 Br N B:Glu107 4.01 Br CA B:Glu107 4.89 Br O B:Gln242 3.92 Br CB B:Gln242 4.86 Br C B:Gln242 4.18 Br N B:Phe243 4.24 Br C B:Phe243 4.74 Br CA B:Phe243 4.04 interactive model: Bromine binding site 6 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3o7o. 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: Ser97, B: Lys196, B: Phe197, B: Asp198, B: Hoh314, conact list: Atom Atom Distance (A) Br CB B:Ser97 3.23 Br OG B:Ser97 4.28 Br CA B:Ser97 4.18 Br O B:Lys196 4.94 Br CE B:Lys196 4.31 Br CD B:Lys196 4.34 Br C B:Lys196 4.57 Br CG B:Lys196 4.16 Br O B:Phe197 3.72 Br N B:Phe197 4.07 Br C B:Phe197 3.51 Br CA B:Phe197 3.95 Br N B:Asp198 3.66 Br CB B:Asp198 4.04 Br CA B:Asp198 4.13 Br O B:Hoh314 2.86 interactive model: Bromine binding site 7 out of 7 in 3o7o Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 3o7o. 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: Leu4, B: Met5, B: Thr6, B: Lys7, conact list: Atom Atom Distance (A) Br O B:Leu4 4.34 Br N B:Met5 4.86 Br CB B:Met5 4.15 Br CE B:Met5 4.29 Br C B:Met5 4.12 Br CG B:Met5 4.58 Br CA B:Met5 3.72 Br N B:Thr6 3.47 Br OG1 B:Thr6 4.31 Br C B:Thr6 4.67 Br CA B:Thr6 4.52 Br O B:Lys7 4.32 Br N B:Lys7 3.99 Br CB B:Lys7 4.66 Br CE B:Lys7 4.42 Br CD B:Lys7 4.47 Br C B:Lys7 4.93 Br CG B:Lys7 3.70 Br CA B:Lys7 4.72 interactive model: