Bromine in the structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed With Effector Protein (pdb 3dhh)

The binding sites of Bromine atom in the structure of Crystal Structure of Resting State Toluene 4-Monoxygenase Hydroxylase Complexed With Effector Protein (pdb code 3dhh). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3dhh structure was solved by L.J.BAILEY, J.G.MCCOY, G.N.PHILLIPS, B.G.FOX, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 91.3-1.9 Space group C2221 a (A) 100.418 b (A) 115.613 c (A) 182.403 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 15.7 Rfree (%) 20.2 Bromine Binding Sites: Bromine binding site 1 out of 5 in 3dhh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3dhh. 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: Ser330, A: Tyr331, A: Gly334, A: Val335, A: Pro403, A: Val405, C: Phe14, A: Bml503, conact list: Atom Atom Distance (A) Br O A:Ser330 3.89 Br C A:Ser330 4.54 Br O A:Tyr331 4.17 Br N A:Tyr331 4.59 Br CB A:Tyr331 4.97 Br CD1 A:Tyr331 4.11 Br C A:Tyr331 4.52 Br CE1 A:Tyr331 4.79 Br CG A:Tyr331 4.97 Br CA A:Tyr331 4.00 Br N A:Gly334 4.12 Br C A:Gly334 4.30 Br CA A:Gly334 3.53 Br N A:Val335 4.53 Br O A:Pro403 4.69 Br N A:Pro403 4.68 Br CB A:Pro403 3.55 Br CD A:Pro403 3.98 Br C A:Pro403 4.87 Br CG A:Pro403 3.76 Br CA A:Pro403 4.60 Br CB A:Val405 4.94 Br CG1 A:Val405 3.45 Br CD1 C:Phe14 4.96 Br CZ C:Phe14 4.57 Br CE1 C:Phe14 3.93 Br C6 A:Bml503 4.16 Br C5 A:Bml503 2.86 Br BR4 A:Bml503 0.00 Br C4 A:Bml503 1.89 Br C1 A:Bml503 4.66 Br C3 A:Bml503 2.85 Br C2 A:Bml503 4.14 interactive model: Bromine binding site 2 out of 5 in 3dhh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3dhh. 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: Trp338, A: Thr341, A: Pro390, A: Thr392, A: Leu393, A: Pro394, A: Leu464, A: Bml504, A: Bml507, conact list: Atom Atom Distance (A) Br CD1 A:Trp338 3.65 Br CG A:Trp338 4.99 Br NE1 A:Trp338 3.79 Br CG2 A:Thr341 4.54 Br CG A:Pro390 4.96 Br O A:Thr392 3.78 Br C A:Thr392 4.34 Br N A:Leu393 4.57 Br CB A:Leu393 4.81 Br CB A:Leu393 4.76 Br CD1 A:Leu393 4.74 Br CD2 A:Leu393 3.49 Br CG A:Leu393 4.38 Br CG A:Leu393 4.18 Br CA A:Leu393 4.32 Br CA A:Leu393 4.32 Br CD A:Pro394 4.91 Br CD1 A:Leu464 3.77 Br C6 A:Bml504 4.17 Br C5 A:Bml504 2.87 Br BR4 A:Bml504 0.00 Br C4 A:Bml504 1.90 Br C1 A:Bml504 4.69 Br C3 A:Bml504 2.87 Br C2 A:Bml504 4.17 Br BR4 A:Bml507 3.90 interactive model: Bromine binding site 3 out of 5 in 3dhh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3dhh. 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: Trp338, A: Thr341, A: Leu393, A: Pro394, A: Ile450, A: Met471, A: Bml504, A: Bml507, conact list: Atom Atom Distance (A) Br CD1 A:Trp338 4.99 Br CG2 A:Thr341 4.78 Br CB A:Leu393 4.65 Br CB A:Leu393 4.60 Br CD2 A:Leu393 2.96 Br CD2 A:Leu393 4.06 Br CG A:Leu393 4.32 Br CG A:Leu393 4.21 Br CA A:Leu393 4.91 Br CA A:Leu393 4.91 Br CD A:Pro394 3.89 Br CG A:Pro394 4.44 Br CG2 A:Ile450 4.72 Br CG1 A:Ile450 5.00 Br CE A:Met471 4.95 Br BR4 A:Bml504 3.90 Br C6 A:Bml507 4.10 Br C5 A:Bml507 2.78 Br BR4 A:Bml507 0.00 Br C4 A:Bml507 1.87 Br C1 A:Bml507 4.64 Br C3 A:Bml507 2.87 Br C2 A:Bml507 4.16 interactive model: Bromine binding site 4 out of 5 in 3dhh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3dhh. 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: Met3, B: Gln95, B: Phe98, B: Tyr168, B: Bml508, A: Hoh770, B: Hoh397, conact list: Atom Atom Distance (A) Br CB A:Met3 4.20 Br CE A:Met3 3.38 Br CG A:Met3 3.88 Br SD A:Met3 2.76 Br CA A:Met3 4.93 Br O B:Gln95 4.34 Br OE1 B:Gln95 4.73 Br CB B:Gln95 3.87 Br C B:Gln95 4.70 Br CA B:Gln95 4.08 Br CB B:Phe98 4.17 Br CD1 B:Phe98 4.01 Br CG B:Phe98 4.62 Br CE2 B:Tyr168 4.27 Br CD1 B:Tyr168 4.75 Br CD2 B:Tyr168 4.98 Br CZ B:Tyr168 3.73 Br CE1 B:Tyr168 4.01 Br OH B:Tyr168 3.65 Br C6 B:Bml508 4.16 Br C5 B:Bml508 2.83 Br BR4 B:Bml508 0.00 Br C4 B:Bml508 1.92 Br C1 B:Bml508 4.72 Br C3 B:Bml508 2.97 Br C2 B:Bml508 4.26 Br O A:Hoh770 4.05 Br O B:Hoh397 4.85 interactive model: Bromine binding site 5 out of 5 in 3dhh Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3dhh. 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: Tyr51, E: Met74, E: Gln75, E: Leu77, E: Glu78, E: Leu81, E: Ile95, E: Bml507, conact list: Atom Atom Distance (A) Br CE2 A:Tyr51 4.09 Br CZ A:Tyr51 3.80 Br CE1 A:Tyr51 4.58 Br OH A:Tyr51 3.34 Br O E:Met74 4.53 Br O E:Gln75 4.75 Br CB E:Leu77 4.04 Br CD2 E:Leu77 4.60 Br C E:Leu77 4.36 Br CG E:Leu77 4.55 Br CA E:Leu77 4.71 Br N E:Glu78 3.84 Br CB E:Glu78 4.46 Br CA E:Glu78 4.32 Br CB E:Leu81 5.00 Br CD2 E:Leu81 3.92 Br CD1 E:Ile95 3.92 Br CD1 E:Ile95 3.53 Br CG1 E:Ile95 4.72 Br C6 E:Bml507 4.19 Br C5 E:Bml507 2.89 Br BR4 E:Bml507 0.00 Br C4 E:Bml507 1.90 Br C1 E:Bml507 4.67 Br C3 E:Bml507 2.82 Br C2 E:Bml507 4.14 interactive model: