Bromine in the structure of Soluble Methane Monooxygenase Hydroxylase: 8-Bromooctanol Soaked Structure (pdb 1xvc)

The binding sites of Bromine atom in the structure of Soluble Methane Monooxygenase Hydroxylase: 8-Bromooctanol Soaked Structure (pdb code 1xvc). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1xvc structure was solved by M.H.SAZINSKY, S.J.LIPPARD, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 29.8-2.0 Space group P212121 a (A) 70.411 b (A) 171.031 c (A) 221.434 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.6 Rfree (%) 23.4 Bromine Binding Sites: Bromine binding site 1 out of 4 in 1xvc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1xvc. 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: Leu405, A: Leu478, A: Cys517, A: Val518, A: Phe519, A: Hoh1698, conact list: Atom Atom Distance (A) Br CD2 A:Leu405 3.70 Br CB A:Leu478 4.43 Br CD1 A:Leu478 4.62 Br CD2 A:Leu478 4.57 Br CG A:Leu478 4.80 Br O A:Cys517 4.21 Br CB A:Cys517 3.78 Br C A:Cys517 4.11 Br CA A:Cys517 4.57 Br O A:Val518 4.17 Br N A:Val518 4.25 Br C A:Val518 4.02 Br CA A:Val518 4.55 Br N A:Phe519 4.03 Br CB A:Phe519 4.69 Br CE2 A:Phe519 3.83 Br CD1 A:Phe519 3.90 Br CD2 A:Phe519 3.85 Br CZ A:Phe519 3.84 Br CE1 A:Phe519 3.88 Br CG A:Phe519 3.90 Br CA A:Phe519 4.26 Br O A:Hoh1698 4.80 interactive model: Bromine binding site 2 out of 4 in 1xvc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1xvc. 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: Val106, A: Phe109, A: Met184, A: Leu216, A: Phe282, A: Leu286, A: Leu289, A: 5br1628, conact list: Atom Atom Distance (A) Br O A:Val106 4.55 Br CB A:Val106 4.75 Br CG2 A:Val106 4.55 Br C A:Val106 4.96 Br CG1 A:Val106 4.61 Br CA A:Val106 4.31 Br CB A:Phe109 4.72 Br SD A:Met184 4.82 Br CD2 A:Leu216 4.73 Br CE1 A:Phe282 4.62 Br CD2 A:Leu286 4.15 Br CD1 A:Leu289 4.23 Br C1 A:5br1628 1.91 Br BR1 A:5br1628 0.00 Br C3 A:5br1628 4.24 Br C2 A:5br1628 2.80 interactive model: Bromine binding site 3 out of 4 in 1xvc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1xvc. 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: Leu405, B: Leu478, B: Cys517, B: Val518, B: Phe519, conact list: Atom Atom Distance (A) Br CD1 B:Leu405 4.88 Br CD2 B:Leu405 4.32 Br CB B:Leu478 4.32 Br CD1 B:Leu478 4.77 Br CD2 B:Leu478 4.64 Br CG B:Leu478 4.83 Br O B:Cys517 4.13 Br CB B:Cys517 3.78 Br C B:Cys517 4.02 Br CA B:Cys517 4.50 Br O B:Val518 4.07 Br N B:Val518 4.14 Br C B:Val518 3.93 Br CA B:Val518 4.45 Br N B:Phe519 4.00 Br CB B:Phe519 4.67 Br CE2 B:Phe519 3.87 Br CD1 B:Phe519 3.71 Br CD2 B:Phe519 3.93 Br CZ B:Phe519 3.74 Br CE1 B:Phe519 3.65 Br CG B:Phe519 3.86 Br CA B:Phe519 4.25 interactive model: Bromine binding site 4 out of 4 in 1xvc Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1xvc. 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: Val105, B: Phe109, B: Leu180, B: Tyr281, B: Val285, B: Met288, B: Leu289, B: Bmm1266, conact list: Atom Atom Distance (A) Br CG1 B:Val105 3.96 Br CE2 B:Phe109 4.09 Br CD2 B:Phe109 4.62 Br CZ B:Phe109 4.91 Br CB B:Leu180 3.82 Br CD1 B:Leu180 4.01 Br CD2 B:Leu180 4.08 Br CG B:Leu180 4.18 Br OH B:Tyr281 4.11 Br CB B:Val285 4.83 Br CG2 B:Val285 4.64 Br CG1 B:Val285 3.79 Br CE B:Met288 3.88 Br CD1 B:Leu289 4.86 Br CD2 B:Leu289 4.37 Br CG B:Leu289 4.74 Br BR B:Bmm1266 0.00 Br C1 B:Bmm1266 1.89 interactive model: