Bromine in the structure of Transthyretin in Complex With (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline (pdb 3imw)

The binding sites of Bromine atom in the structure of Transthyretin in Complex With (E)-2,6-Dibromo-4-(2,6- Dimethoxystyryl)Aniline (pdb code 3imw). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3imw structure was solved by S.CONNELLY, I.A.WILSON, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 50.0-1.3 Space group P21212 a (A) 42.809 b (A) 85.378 c (A) 64.391 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.7 Rfree (%) 19.6 Bromine Binding Sites: Bromine binding site 1 out of 4 in 3imw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3imw. 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: Ala108, A: Ala109, A: Leu110, A: Ser117, A: Thr118, A: Thr119, A: Iw6128, conact list: Atom Atom Distance (A) Br O A:Ala108 3.77 Br C A:Ala108 3.98 Br CB A:Ala108 4.29 Br CA A:Ala108 4.78 Br O A:Ala109 4.84 Br N A:Ala109 4.10 Br C A:Ala109 4.07 Br CA A:Ala109 3.99 Br N A:Leu110 3.87 Br CB A:Leu110 4.04 Br CA A:Leu110 4.63 Br O A:Ser117 3.57 Br CB A:Ser117 4.17 Br CB A:Ser117 4.53 Br CB A:Ser117 4.30 Br OG A:Ser117 3.69 Br OG A:Ser117 3.82 Br C A:Ser117 3.84 Br CA A:Ser117 4.68 Br CA A:Ser117 4.80 Br CA A:Ser117 4.73 Br O A:Thr118 4.85 Br N A:Thr118 4.01 Br C A:Thr118 4.04 Br CA A:Thr118 3.87 Br N A:Thr119 3.89 Br CB A:Thr119 4.43 Br CG2 A:Thr119 3.99 Br CA A:Thr119 4.77 Br NAC A:Iw6128 3.08 Br CAR A:Iw6128 4.13 Br CAL A:Iw6128 4.68 Br BRAD A:Iw6128 0.00 Br CAK A:Iw6128 2.88 Br CAQ A:Iw6128 1.91 Br CAO A:Iw6128 4.18 Br CAP A:Iw6128 2.85 interactive model: Bromine binding site 2 out of 4 in 3imw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3imw. 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: Leu110, A: Iw6128, conact list: Atom Atom Distance (A) Br CD2 A:Leu110 4.09 Br NAC A:Iw6128 3.08 Br CAR A:Iw6128 1.90 Br CAL A:Iw6128 2.79 Br BRAE A:Iw6128 0.00 Br CAK A:Iw6128 4.62 Br CAQ A:Iw6128 4.14 Br CAO A:Iw6128 4.10 Br CAP A:Iw6128 2.85 interactive model: Bromine binding site 3 out of 4 in 3imw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3imw. 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: Leu110, B: Iw6128, conact list: Atom Atom Distance (A) Br CD2 B:Leu110 4.34 Br NAC B:Iw6128 3.07 Br CAR B:Iw6128 4.14 Br CAL B:Iw6128 4.69 Br BRAD B:Iw6128 0.00 Br CAK B:Iw6128 2.88 Br CAQ B:Iw6128 1.91 Br CAO B:Iw6128 4.18 Br CAP B:Iw6128 2.86 interactive model: Bromine binding site 4 out of 4 in 3imw Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3imw. 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: Ala108, B: Ala109, B: Leu110, B: Ser117, B: Thr118, B: Thr119, B: Iw6128, conact list: Atom Atom Distance (A) Br O B:Ala108 3.98 Br C B:Ala108 4.35 Br CB B:Ala108 4.85 Br N B:Ala109 4.50 Br C B:Ala109 4.37 Br CA B:Ala109 4.24 Br N B:Leu110 3.99 Br CB B:Leu110 4.08 Br CA B:Leu110 4.70 Br O B:Ser117 3.30 Br CB B:Ser117 4.02 Br CB B:Ser117 3.93 Br CB B:Ser117 3.61 Br OG B:Ser117 3.35 Br OG B:Ser117 3.15 Br C B:Ser117 3.41 Br CA B:Ser117 4.30 Br CA B:Ser117 4.29 Br CA B:Ser117 4.18 Br O B:Thr118 4.42 Br N B:Thr118 3.55 Br CB B:Thr118 4.99 Br C B:Thr118 3.75 Br CA B:Thr118 3.55 Br N B:Thr119 3.77 Br CB B:Thr119 4.36 Br CG2 B:Thr119 4.14 Br CA B:Thr119 4.69 Br NAC B:Iw6128 3.08 Br CAR B:Iw6128 1.86 Br CAL B:Iw6128 2.78 Br BRAE B:Iw6128 0.00 Br CAK B:Iw6128 4.59 Br CAQ B:Iw6128 4.11 Br CAO B:Iw6128 4.10 Br CAP B:Iw6128 2.83 interactive model: