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

The binding sites of Bromine atom in the structure of Transthyretin in Complex With (E)-4-(4-Aminostyryl)-2,6- Dibromophenol (pdb code 3imt). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3imt structure was solved by S.CONNELLY, I.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) 42.260 b (A) 84.785 c (A) 63.238 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16.4 Rfree (%) 19 Bromine Binding Sites: Bromine binding site 1 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3imt. 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: Lys15, A: Leu17, A: Iw3128, conact list: Atom Atom Distance (A) Br CE A:Lys15 4.14 Br CD A:Lys15 4.99 Br NZ A:Lys15 3.82 Br CD1 A:Leu17 4.57 Br NAA A:Iw3128 2.80 Br CAR A:Iw3128 4.21 Br CAL A:Iw3128 4.69 Br CAJ A:Iw3128 2.70 Br CAI A:Iw3128 4.50 Br BRAC A:Iw3128 0.00 Br CAH A:Iw3128 1.63 Br CAK A:Iw3128 2.91 Br OAB A:Iw3128 3.01 Br CAF A:Iw3128 4.87 Br CAQ A:Iw3128 3.99 Br CAG A:Iw3128 3.87 Br CAM A:Iw3128 2.56 Br CAO A:Iw3128 1.91 Br CAN A:Iw3128 2.83 Br CAP A:Iw3128 4.14 interactive model: Bromine binding site 2 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3imt. 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: Iw3128, conact list: Atom Atom Distance (A) Br CD2 A:Leu110 3.73 Br NAA A:Iw3128 3.40 Br CAR A:Iw3128 4.17 Br CAL A:Iw3128 4.66 Br CAJ A:Iw3128 2.11 Br CAI A:Iw3128 4.19 Br CAE A:Iw3128 4.48 Br BRAC A:Iw3128 0.00 Br CAH A:Iw3128 1.56 Br CAK A:Iw3128 2.87 Br OAB A:Iw3128 3.01 Br CAQ A:Iw3128 3.48 Br CAG A:Iw3128 3.93 Br CAM A:Iw3128 2.83 Br CAO A:Iw3128 1.89 Br CAN A:Iw3128 2.83 Br CAP A:Iw3128 4.12 interactive model: Bromine binding site 3 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3imt. 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: Met13, A: Lys15, A: Thr106, A: Iw3128, conact list: Atom Atom Distance (A) Br CE A:Met13 4.79 Br CD A:Lys15 4.27 Br CB A:Thr106 4.95 Br CG2 A:Thr106 3.94 Br NAA A:Iw3128 3.75 Br CAR A:Iw3128 4.17 Br CAL A:Iw3128 2.86 Br BRAD A:Iw3128 0.00 Br CAJ A:Iw3128 4.19 Br CAI A:Iw3128 2.01 Br CAE A:Iw3128 4.51 Br CAH A:Iw3128 4.16 Br CAK A:Iw3128 4.66 Br OAB A:Iw3128 3.03 Br CAQ A:Iw3128 3.43 Br CAG A:Iw3128 1.77 Br CAM A:Iw3128 3.12 Br CAO A:Iw3128 4.14 Br CAN A:Iw3128 2.84 Br CAP A:Iw3128 1.89 interactive model: Bromine binding site 4 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3imt. 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: Iw3128, conact list: Atom Atom Distance (A) Br O A:Ala108 3.62 Br C A:Ala108 4.09 Br CB A:Ala108 4.66 Br N A:Ala109 4.33 Br C A:Ala109 4.31 Br CA A:Ala109 4.13 Br N A:Leu110 4.01 Br CB A:Leu110 4.20 Br CA A:Leu110 4.79 Br O A:Ser117 3.27 Br CB A:Ser117 3.89 Br CB A:Ser117 4.15 Br CB A:Ser117 4.11 Br OG A:Ser117 3.59 Br OG A:Ser117 3.52 Br C A:Ser117 3.49 Br CA A:Ser117 4.37 Br CA A:Ser117 4.46 Br CA A:Ser117 4.42 Br O A:Thr118 4.36 Br N A:Thr118 3.62 Br CB A:Thr118 4.91 Br C A:Thr118 3.64 Br CA A:Thr118 3.49 Br N A:Thr119 3.59 Br CB A:Thr119 4.33 Br CG2 A:Thr119 4.16 Br CA A:Thr119 4.56 Br NAA A:Iw3128 3.62 Br CAR A:Iw3128 4.12 Br CAL A:Iw3128 2.82 Br BRAD A:Iw3128 0.00 Br CAJ A:Iw3128 4.32 Br CAI A:Iw3128 2.22 Br CAE A:Iw3128 4.55 Br CAH A:Iw3128 4.10 Br CAK A:Iw3128 4.65 Br OAB A:Iw3128 3.06 Br CAF A:Iw3128 4.69 Br CAQ A:Iw3128 3.59 Br CAG A:Iw3128 1.77 Br CAM A:Iw3128 3.02 Br CAO A:Iw3128 4.14 Br CAN A:Iw3128 2.84 Br CAP A:Iw3128 1.88 interactive model: Bromine binding site 5 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3imt. 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: Lys15, B: Leu17, B: Iw3128, conact list: Atom Atom Distance (A) Br CE B:Lys15 4.00 Br CD B:Lys15 4.90 Br NZ B:Lys15 3.54 Br CD1 B:Leu17 4.86 Br NAA B:Iw3128 3.55 Br CAR B:Iw3128 4.16 Br CAL B:Iw3128 4.66 Br CAJ B:Iw3128 4.46 Br CAI B:Iw3128 2.34 Br CAE B:Iw3128 4.68 Br BRAC B:Iw3128 0.00 Br CAH B:Iw3128 4.21 Br CAK B:Iw3128 2.85 Br OAB B:Iw3128 3.04 Br CAQ B:Iw3128 3.71 Br CAG B:Iw3128 1.79 Br CAM B:Iw3128 3.08 Br CAO B:Iw3128 1.89 Br CAN B:Iw3128 2.84 Br CAP B:Iw3128 4.14 interactive model: Bromine binding site 6 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3imt. 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: Iw3128, conact list: Atom Atom Distance (A) Br CD2 B:Leu110 4.22 Br NAA B:Iw3128 3.63 Br CAR B:Iw3128 4.06 Br CAL B:Iw3128 4.60 Br CAJ B:Iw3128 4.41 Br CAI B:Iw3128 2.30 Br CAE B:Iw3128 4.59 Br BRAC B:Iw3128 0.00 Br CAH B:Iw3128 4.21 Br CAK B:Iw3128 2.76 Br OAB B:Iw3128 3.08 Br CAF B:Iw3128 4.68 Br CAQ B:Iw3128 3.67 Br CAG B:Iw3128 1.84 Br CAM B:Iw3128 3.09 Br CAO B:Iw3128 1.86 Br CAN B:Iw3128 2.84 Br CAP B:Iw3128 4.11 interactive model: Bromine binding site 7 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 7 of Bromine in the PDB 3imt. 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: Lys15, B: Thr106, B: Ala108, B: Val121, B: Iw3128, B: Hoh170, conact list: Atom Atom Distance (A) Br CB B:Lys15 4.93 Br CD B:Lys15 4.21 Br CG2 B:Thr106 4.03 Br CB B:Ala108 4.64 Br CG2 B:Val121 4.51 Br NAA B:Iw3128 2.90 Br CAR B:Iw3128 4.20 Br CAL B:Iw3128 2.90 Br BRAD B:Iw3128 0.00 Br CAJ B:Iw3128 2.57 Br CAI B:Iw3128 4.38 Br CAE B:Iw3128 4.93 Br CAH B:Iw3128 1.59 Br CAK B:Iw3128 4.67 Br OAB B:Iw3128 2.99 Br CAQ B:Iw3128 3.85 Br CAG B:Iw3128 3.88 Br CAM B:Iw3128 2.58 Br CAO B:Iw3128 4.12 Br CAN B:Iw3128 2.82 Br CAP B:Iw3128 1.90 Br O B:Hoh170 3.98 interactive model: Bromine binding site 8 out of 8 in 3imt Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 8 of Bromine in the PDB 3imt. 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: Iw3128, A: Hoh162, conact list: Atom Atom Distance (A) Br O B:Ala108 4.35 Br C B:Ala108 4.94 Br C B:Ala109 4.71 Br CA B:Ala109 4.66 Br N B:Leu110 4.07 Br CB B:Leu110 3.96 Br CA B:Leu110 4.67 Br O B:Ser117 2.99 Br N B:Ser117 4.57 Br CB B:Ser117 3.24 Br CB B:Ser117 3.11 Br CB B:Ser117 3.00 Br OG B:Ser117 2.77 Br OG B:Ser117 4.33 Br OG B:Ser117 2.55 Br C B:Ser117 2.95 Br CA B:Ser117 3.67 Br CA B:Ser117 3.62 Br CA B:Ser117 3.56 Br O B:Thr118 4.25 Br N B:Thr118 3.17 Br CB B:Thr118 4.90 Br C B:Thr118 3.69 Br CA B:Thr118 3.42 Br N B:Thr119 3.96 Br CB B:Thr119 4.74 Br CG2 B:Thr119 4.78 Br CA B:Thr119 4.97 Br NAA B:Iw3128 3.29 Br CAR B:Iw3128 4.08 Br CAL B:Iw3128 2.79 Br BRAD B:Iw3128 0.00 Br CAJ B:Iw3128 2.17 Br CAI B:Iw3128 4.17 Br CAE B:Iw3128 4.53 Br CAH B:Iw3128 1.52 Br CAK B:Iw3128 4.63 Br OAB B:Iw3128 3.09 Br CAQ B:Iw3128 3.50 Br CAG B:Iw3128 3.84 Br CAM B:Iw3128 2.73 Br CAO B:Iw3128 4.12 Br CAN B:Iw3128 2.85 Br CAP B:Iw3128 1.87 Br O A:Hoh162 4.75 interactive model: