Bromine in the structure of Transthyretin in Complex With (E)-4-(3-Aminostyryl)-2,6- Dibromoaniline (pdb 3imu)

The binding sites of Bromine atom in the structure of Transthyretin in Complex With (E)-4-(3-Aminostyryl)-2,6- Dibromoaniline (pdb code 3imu). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3imu 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) 50.0-1.4 Space group P21212 a (A) 42.702 b (A) 85.278 c (A) 64.203 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.8 Rfree (%) 19.1 Bromine Binding Sites: Bromine binding site 1 out of 4 in 3imu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3imu. 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: Iw4128, conact list: Atom Atom Distance (A) Br O A:Ala108 3.70 Br C A:Ala108 3.98 Br CB A:Ala108 4.36 Br CA A:Ala108 4.82 Br O A:Ala109 4.93 Br N A:Ala109 4.13 Br C A:Ala109 4.14 Br CA A:Ala109 4.01 Br N A:Leu110 3.92 Br CB A:Leu110 4.13 Br CA A:Leu110 4.70 Br O A:Ser117 3.48 Br CB A:Ser117 4.11 Br CB A:Ser117 4.37 Br CB A:Ser117 3.98 Br OG A:Ser117 3.67 Br OG A:Ser117 3.72 Br C A:Ser117 3.75 Br CA A:Ser117 4.59 Br CA A:Ser117 4.70 Br CA A:Ser117 4.62 Br O A:Thr118 4.70 Br N A:Thr118 3.90 Br C A:Thr118 3.91 Br CA A:Thr118 3.75 Br N A:Thr119 3.76 Br CB A:Thr119 4.32 Br CG2 A:Thr119 3.99 Br CA A:Thr119 4.64 Br NAB A:Iw4128 3.06 Br CAR A:Iw4128 4.14 Br CAL A:Iw4128 4.65 Br BRAC A:Iw4128 0.00 Br CAK A:Iw4128 2.82 Br CAO A:Iw4128 4.16 Br CAN A:Iw4128 1.88 Br CAP A:Iw4128 2.86 interactive model: Bromine binding site 2 out of 4 in 3imu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3imu. 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: Iw4128, conact list: Atom Atom Distance (A) Br CD2 A:Leu110 4.20 Br NAB A:Iw4128 3.03 Br CAR A:Iw4128 4.19 Br CAL A:Iw4128 2.88 Br BRAD A:Iw4128 0.00 Br CAK A:Iw4128 4.64 Br CAO A:Iw4128 1.89 Br CAN A:Iw4128 4.14 Br CAP A:Iw4128 2.84 interactive model: Bromine binding site 3 out of 4 in 3imu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3imu. 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: Iw4128, conact list: Atom Atom Distance (A) Br O B:Ala108 3.95 Br C B:Ala108 4.33 Br CB B:Ala108 4.85 Br N B:Ala109 4.52 Br C B:Ala109 4.36 Br CA B:Ala109 4.27 Br N B:Leu110 3.97 Br CB B:Leu110 4.01 Br CA B:Leu110 4.66 Br O B:Ser117 3.34 Br CB B:Ser117 3.94 Br CB B:Ser117 3.95 Br CB B:Ser117 3.57 Br OG B:Ser117 3.35 Br OG B:Ser117 3.18 Br C B:Ser117 3.47 Br CA B:Ser117 4.32 Br CA B:Ser117 4.31 Br CA B:Ser117 4.17 Br O B:Thr118 4.49 Br N B:Thr118 3.65 Br C B:Thr118 3.80 Br CA B:Thr118 3.62 Br N B:Thr119 3.82 Br CB B:Thr119 4.42 Br CG2 B:Thr119 4.22 Br CA B:Thr119 4.74 Br NAB B:Iw4128 3.04 Br CAR B:Iw4128 4.15 Br CAL B:Iw4128 4.62 Br BRAC B:Iw4128 0.00 Br CAK B:Iw4128 2.84 Br CAO B:Iw4128 4.13 Br CAN B:Iw4128 1.87 Br CAP B:Iw4128 2.83 interactive model: Bromine binding site 4 out of 4 in 3imu Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3imu. 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: Iw4128, conact list: Atom Atom Distance (A) Br CD2 B:Leu110 4.33 Br NAB B:Iw4128 3.12 Br CAR B:Iw4128 4.14 Br CAL B:Iw4128 2.82 Br BRAD B:Iw4128 0.00 Br CAK B:Iw4128 4.64 Br CAO B:Iw4128 1.88 Br CAN B:Iw4128 4.16 Br CAP B:Iw4128 2.87 interactive model: