Bromine in the structure of Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus (pdb 3il2)

The binding sites of Bromine atom in the structure of Crystal Structure of A Rex-Family Repressor R90D Mutant/Dna Complex From Thermus Aquaticus (pdb code 3il2). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3il2 structure was solved by K.J.MCLAUGHLIN, C.L.KIELKOPF, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 20.0-2.5 Space group P3121 a (A) 62.950 b (A) 62.950 c (A) 298.110 alpha (°) 90.00 beta (°) 90.00 gamma (°) 120.00 Rfactor (%) 25.4 Rfree (%) 28.5 Bromine Binding Sites: Bromine binding site 1 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3il2. 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: Arg46, C: Dc3, C: Bru4, C: Dg5, conact list: Atom Atom Distance (A) Br CD A:Arg46 4.50 Br CZ A:Arg46 3.25 Br NE A:Arg46 3.72 Br NH2 A:Arg46 3.55 Br NH1 A:Arg46 3.25 Br N3 C:Dc3 4.83 Br C3' C:Dc3 4.57 Br C2 C:Dc3 4.44 Br C6 C:Dc3 3.80 Br N1 C:Dc3 3.85 Br C5 C:Dc3 4.25 Br C1' C:Dc3 4.01 Br O3' C:Dc3 4.95 Br C4 C:Dc3 4.73 Br C2' C:Dc3 3.26 Br N3 C:Bru4 4.15 Br C2 C:Bru4 4.71 Br C6 C:Bru4 2.84 Br N1 C:Bru4 4.14 Br C5 C:Bru4 1.91 Br P C:Bru4 4.69 Br C4 C:Bru4 2.90 Br OP2 C:Bru4 3.54 Br BR C:Bru4 0.00 Br O5' C:Bru4 4.95 Br O4 C:Bru4 3.17 Br O6 C:Dg5 4.62 interactive model: Bromine binding site 2 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3il2. 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: Phe43, A: Arg46, A: Lys47, A: Ser50, C: Dg5, C: Bru6, conact list: Atom Atom Distance (A) Br O A:Phe43 4.85 Br O A:Arg46 3.45 Br CB A:Arg46 3.67 Br C A:Arg46 3.46 Br CA A:Arg46 4.20 Br N A:Lys47 3.56 Br CB A:Lys47 4.36 Br CE A:Lys47 4.36 Br CD A:Lys47 4.66 Br C A:Lys47 4.93 Br CA A:Lys47 3.68 Br NZ A:Lys47 4.86 Br CB A:Ser50 4.02 Br OG A:Ser50 3.96 Br N9 C:Dg5 4.05 Br C8 C:Dg5 3.58 Br C5 C:Dg5 4.30 Br C1' C:Dg5 4.72 Br N7 C:Dg5 3.77 Br C4 C:Dg5 4.46 Br C2' C:Dg5 4.33 Br N3 C:Bru6 4.10 Br C2 C:Bru6 4.66 Br C6 C:Bru6 2.80 Br N1 C:Bru6 4.10 Br C5 C:Bru6 1.87 Br C4 C:Bru6 2.86 Br BR C:Bru6 0.00 Br O4 C:Bru6 3.15 interactive model: Bromine binding site 3 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3il2. 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: Lys47, B: Tyr51, C: Dg13, C: Bru14, C: Bru15, B: Hoh225, conact list: Atom Atom Distance (A) Br CE B:Lys47 4.24 Br CD B:Lys47 4.19 Br CG B:Lys47 4.34 Br CZ B:Tyr51 4.34 Br OH B:Tyr51 3.02 Br N9 C:Dg13 4.02 Br C8 C:Dg13 3.91 Br C5 C:Dg13 4.64 Br C1' C:Dg13 4.38 Br N7 C:Dg13 4.32 Br C4 C:Dg13 4.49 Br C2' C:Dg13 3.83 Br N3 C:Bru14 4.13 Br C2 C:Bru14 4.69 Br C6 C:Bru14 2.82 Br N1 C:Bru14 4.12 Br C5 C:Bru14 1.90 Br C4 C:Bru14 2.90 Br OP2 C:Bru14 4.79 Br BR C:Bru14 0.00 Br O4 C:Bru14 3.18 Br BR C:Bru15 4.95 Br O4 C:Bru15 4.38 Br O B:Hoh225 3.34 interactive model: Bromine binding site 4 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3il2. 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: Phe43, B: Gln44, B: Lys47, C: Bru14, C: Bru15, C: Dc16, B: Hoh210, B: Hoh256, conact list: Atom Atom Distance (A) Br O B:Phe43 4.25 Br CB B:Phe43 4.65 Br C B:Phe43 4.43 Br NE2 B:Gln44 3.84 Br N B:Gln44 4.43 Br CB B:Gln44 4.95 Br CD B:Gln44 4.57 Br CA B:Gln44 4.23 Br CB B:Lys47 3.84 Br CE B:Lys47 4.38 Br CD B:Lys47 4.73 Br CG B:Lys47 3.81 Br C3' C:Bru14 4.97 Br C2 C:Bru14 4.64 Br C6 C:Bru14 3.85 Br N1 C:Bru14 4.03 Br C5 C:Bru14 4.32 Br C1' C:Bru14 4.33 Br C4 C:Bru14 4.96 Br C2' C:Bru14 3.60 Br BR C:Bru14 4.95 Br N3 C:Bru15 4.17 Br C2 C:Bru15 4.72 Br C6 C:Bru15 2.83 Br N1 C:Bru15 4.14 Br C5 C:Bru15 1.91 Br C4 C:Bru15 2.93 Br OP2 C:Bru15 4.96 Br BR C:Bru15 0.00 Br O4 C:Bru15 3.24 Br C5 C:Dc16 5.00 Br N4 C:Dc16 4.75 Br O B:Hoh210 4.37 Br O B:Hoh256 4.16 interactive model: Bromine binding site 5 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3il2. 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: Arg46, D: Dc3, D: Bru4, D: Dg5, conact list: Atom Atom Distance (A) Br CD B:Arg46 4.29 Br CZ B:Arg46 3.37 Br NE B:Arg46 3.66 Br NH2 B:Arg46 3.54 Br NH1 B:Arg46 3.67 Br C3' D:Dc3 4.74 Br C2 D:Dc3 4.58 Br C6 D:Dc3 3.86 Br N1 D:Dc3 3.91 Br C5 D:Dc3 4.45 Br C1' D:Dc3 4.03 Br C2' D:Dc3 3.39 Br N3 D:Bru4 4.14 Br C2 D:Bru4 4.71 Br C6 D:Bru4 2.82 Br N1 D:Bru4 4.13 Br C5 D:Bru4 1.90 Br P D:Bru4 4.81 Br C4 D:Bru4 2.89 Br OP2 D:Bru4 3.68 Br BR D:Bru4 0.00 Br O5' D:Bru4 4.99 Br O4 D:Bru4 3.15 Br O6 D:Dg5 4.54 interactive model: Bromine binding site 6 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3il2. 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: Arg46, B: Lys47, B: Ser50, D: Dg5, D: Bru6, B: Hoh256, conact list: Atom Atom Distance (A) Br O B:Arg46 3.44 Br CB B:Arg46 3.93 Br C B:Arg46 3.55 Br CA B:Arg46 4.37 Br N B:Lys47 3.65 Br CB B:Lys47 4.36 Br CE B:Lys47 5.00 Br C B:Lys47 4.85 Br CA B:Lys47 3.66 Br NZ B:Lys47 4.89 Br CB B:Ser50 3.90 Br OG B:Ser50 4.03 Br N9 D:Dg5 3.99 Br C8 D:Dg5 3.62 Br C5 D:Dg5 4.24 Br C1' D:Dg5 4.64 Br N7 D:Dg5 3.80 Br C4 D:Dg5 4.35 Br C2' D:Dg5 4.24 Br N3 D:Bru6 4.11 Br C2 D:Bru6 4.67 Br C6 D:Bru6 2.80 Br N1 D:Bru6 4.10 Br C5 D:Bru6 1.88 Br C4 D:Bru6 2.88 Br BR D:Bru6 0.00 Br O4 D:Bru6 3.17 Br O B:Hoh256 3.84 interactive model: Bromine binding site 7 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 3il2. 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: Lys47, A: Tyr51, D: Dg13, D: Bru14, D: Bru15, D: Hoh80, conact list: Atom Atom Distance (A) Br CE A:Lys47 4.86 Br CD A:Lys47 4.57 Br CG A:Lys47 4.32 Br CE2 A:Tyr51 4.90 Br CZ A:Tyr51 4.33 Br OH A:Tyr51 3.03 Br N9 D:Dg13 4.06 Br C8 D:Dg13 4.12 Br C5 D:Dg13 4.86 Br C1' D:Dg13 4.27 Br N7 D:Dg13 4.64 Br C4 D:Dg13 4.54 Br C2' D:Dg13 3.76 Br N3 D:Bru14 4.10 Br C2 D:Bru14 4.67 Br C6 D:Bru14 2.79 Br N1 D:Bru14 4.10 Br C5 D:Bru14 1.87 Br C4 D:Bru14 2.86 Br OP2 D:Bru14 4.53 Br BR D:Bru14 0.00 Br O4 D:Bru14 3.15 Br O4 D:Bru15 4.49 Br O D:Hoh80 3.57 interactive model: Bromine binding site 8 out of 8 in 3il2 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 3il2. 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: Phe43, A: Gln44, A: Lys47, D: Bru14, D: Bru15, D: Dc16, conact list: Atom Atom Distance (A) Br O A:Phe43 4.41 Br CB A:Phe43 4.46 Br C A:Phe43 4.34 Br N A:Gln44 4.13 Br CB A:Gln44 4.45 Br CG A:Gln44 4.80 Br CA A:Gln44 3.96 Br CB A:Lys47 3.86 Br CE A:Lys47 4.46 Br CD A:Lys47 4.89 Br CG A:Lys47 4.00 Br C2 D:Bru14 4.71 Br C6 D:Bru14 3.90 Br N1 D:Bru14 4.09 Br C5 D:Bru14 4.38 Br C1' D:Bru14 4.38 Br C2' D:Bru14 3.64 Br N3 D:Bru15 4.17 Br C2 D:Bru15 4.73 Br C6 D:Bru15 2.83 Br N1 D:Bru15 4.15 Br C5 D:Bru15 1.91 Br C4 D:Bru15 2.92 Br OP2 D:Bru15 4.86 Br BR D:Bru15 0.00 Br O4 D:Bru15 3.20 Br N4 D:Dc16 4.72 interactive model: