Bromine in the structure of Rat Transthyretin (Also Called Prealbumin) Complex With 3', 5'-Dibromoflavone (EMD21388) (pdb 1kgj)

The binding sites of Bromine atom in the structure of Rat Transthyretin (Also Called Prealbumin) Complex With 3', 5'-Dibromoflavone (EMD21388) (pdb code 1kgj). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1kgj structure was solved by A.WOJTCZAK, P.NEUMANN, T.MUZIOL, V.CODY, J.R.LUFT, W.PANGBORN, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 12.0-2.3 Space group P43212 a (A) 82.545 b (A) 82.545 c (A) 161.741 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.3 Rfree (%) 28.8 Bromine Binding Sites: Bromine binding site 1 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1kgj. 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: Ala308, B: Ala309, B: Leu310, B: Ser317, B: Thr318, B: Thr319, D: Leu710, B: Fl8328, conact list: Atom Atom Distance (A) Br O B:Ala308 3.41 Br C B:Ala308 4.05 Br CB B:Ala308 4.56 Br CA B:Ala308 4.96 Br N B:Ala309 4.52 Br C B:Ala309 4.39 Br CA B:Ala309 4.44 Br N B:Leu310 4.14 Br CB B:Leu310 4.08 Br CA B:Leu310 4.76 Br O B:Ser317 3.42 Br CB B:Ser317 4.23 Br OG B:Ser317 3.46 Br C B:Ser317 3.82 Br CA B:Ser317 4.65 Br O B:Thr318 4.60 Br N B:Thr318 4.22 Br C B:Thr318 4.17 Br CA B:Thr318 4.21 Br N B:Thr319 4.29 Br CB B:Thr319 4.18 Br OG1 B:Thr319 3.16 Br CA B:Thr319 4.89 Br CD2 D:Leu710 4.39 Br C3' B:Fl8328 1.88 Br BR3 B:Fl8328 0.00 Br C1' B:Fl8328 4.18 Br O4' B:Fl8328 2.97 Br C5' B:Fl8328 4.07 Br C2' B:Fl8328 2.87 Br C4' B:Fl8328 2.78 Br C6' B:Fl8328 4.65 interactive model: Bromine binding site 2 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1kgj. 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: Leu310, D: Ala708, D: Ala709, D: Leu710, D: Ser717, D: Thr718, D: Thr719, B: Fl8328, conact list: Atom Atom Distance (A) Br CD2 B:Leu310 4.91 Br O D:Ala708 3.83 Br C D:Ala708 3.99 Br CB D:Ala708 4.19 Br CA D:Ala708 4.76 Br N D:Ala709 4.12 Br C D:Ala709 4.27 Br CA D:Ala709 4.12 Br N D:Leu710 3.90 Br CB D:Leu710 4.13 Br CA D:Leu710 4.67 Br O D:Ser717 3.35 Br CB D:Ser717 4.23 Br OG D:Ser717 3.79 Br C D:Ser717 3.80 Br CA D:Ser717 4.68 Br O D:Thr718 4.79 Br N D:Thr718 4.17 Br C D:Thr718 4.18 Br CA D:Thr718 4.13 Br N D:Thr719 4.07 Br CB D:Thr719 4.20 Br CG2 D:Thr719 3.76 Br CA D:Thr719 4.78 Br C3' B:Fl8328 4.07 Br C1' B:Fl8328 4.17 Br O4' B:Fl8328 3.00 Br C5' B:Fl8328 1.88 Br C2' B:Fl8328 4.64 Br C4' B:Fl8328 2.79 Br BR5 B:Fl8328 0.00 Br C6' B:Fl8328 2.87 interactive model: Bromine binding site 3 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 1kgj. 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, C: Fl8128, conact list: Atom Atom Distance (A) Br O A:Ala108 3.36 Br C A:Ala108 3.47 Br CB A:Ala108 3.64 Br CA A:Ala108 4.18 Br O A:Ala109 4.24 Br N A:Ala109 3.75 Br C A:Ala109 3.79 Br CA A:Ala109 3.91 Br N A:Leu110 3.81 Br CB A:Leu110 4.02 Br CA A:Leu110 4.44 Br O A:Ser117 3.90 Br CB A:Ser117 4.76 Br C A:Ser117 4.45 Br N A:Thr118 4.84 Br C A:Thr118 4.75 Br CA A:Thr118 4.70 Br N A:Thr119 4.40 Br CB A:Thr119 4.44 Br OG1 A:Thr119 3.89 Br C3' C:Fl8128 1.89 Br C3' C:Fl8128 1.81 Br C2 C:Fl8128 4.23 Br BR3 C:Fl8128 0.00 Br BR3 C:Fl8128 1.66 Br C3B C:Fl8128 4.32 Br C1' C:Fl8128 4.14 Br C1' C:Fl8128 3.25 Br O4' C:Fl8128 3.06 Br O4' C:Fl8128 3.88 Br C5' C:Fl8128 4.10 Br C5' C:Fl8128 4.02 Br C2' C:Fl8128 2.84 Br C2' C:Fl8128 1.93 Br C3 C:Fl8128 4.67 Br C4' C:Fl8128 2.82 Br C4' C:Fl8128 3.10 Br C6' C:Fl8128 4.64 Br C6' C:Fl8128 4.09 interactive model: Bromine binding site 4 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 1kgj. 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, B: Ser315, C: Leu510, C: Fl8128, conact list: Atom Atom Distance (A) Br O A:Ala108 3.77 Br C A:Ala108 4.35 Br CB A:Ala108 4.83 Br N A:Ala109 4.78 Br C A:Ala109 4.69 Br CA A:Ala109 4.63 Br N A:Leu110 4.35 Br CB A:Leu110 4.34 Br O A:Ser117 3.41 Br CB A:Ser117 3.44 Br OG A:Ser117 4.57 Br C A:Ser117 3.50 Br CA A:Ser117 4.14 Br O A:Thr118 4.32 Br N A:Thr118 3.76 Br C A:Thr118 3.84 Br CA A:Thr118 3.95 Br N A:Thr119 3.85 Br CB A:Thr119 3.89 Br OG1 A:Thr119 2.90 Br CA A:Thr119 4.49 Br OG B:Ser315 4.85 Br CD2 C:Leu510 4.33 Br C3' C:Fl8128 2.94 Br C3' C:Fl8128 1.89 Br BR3 C:Fl8128 1.66 Br BR3 C:Fl8128 0.00 Br C1' C:Fl8128 4.15 Br O4' C:Fl8128 2.83 Br O4' C:Fl8128 3.08 Br C5' C:Fl8128 4.63 Br C5' C:Fl8128 4.12 Br C2' C:Fl8128 4.15 Br C2' C:Fl8128 2.84 Br C4' C:Fl8128 3.26 Br C4' C:Fl8128 2.84 Br C6' C:Fl8128 4.65 interactive model: Bromine binding site 5 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 1kgj. 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: C: Ala508, C: Ala509, C: Leu510, C: Ser517, C: Thr518, C: Thr519, C: Fl8128, conact list: Atom Atom Distance (A) Br O C:Ala508 3.30 Br C C:Ala508 3.47 Br CB C:Ala508 3.73 Br CA C:Ala508 4.24 Br O C:Ala509 4.58 Br N C:Ala509 3.70 Br C C:Ala509 3.80 Br CA C:Ala509 3.81 Br N C:Leu510 3.54 Br CB C:Leu510 4.01 Br CA C:Leu510 4.29 Br O C:Ser517 4.15 Br OG C:Ser517 4.32 Br C C:Ser517 4.63 Br N C:Thr518 4.80 Br C C:Thr518 4.70 Br CA C:Thr518 4.41 Br N C:Thr519 4.19 Br CB C:Thr519 4.66 Br CG2 C:Thr519 4.15 Br O1 C:Fl8128 4.05 Br C3' C:Fl8128 4.10 Br C3' C:Fl8128 3.99 Br C2 C:Fl8128 3.96 Br C1' C:Fl8128 4.13 Br C1' C:Fl8128 3.09 Br O4' C:Fl8128 3.05 Br O4' C:Fl8128 4.05 Br C5' C:Fl8128 1.88 Br C5' C:Fl8128 1.98 Br C2' C:Fl8128 4.63 Br C2' C:Fl8128 3.96 Br C4' C:Fl8128 2.82 Br C4' C:Fl8128 3.20 Br BR5 C:Fl8128 0.00 Br BR5 C:Fl8128 2.15 Br C6' C:Fl8128 2.82 Br C6' C:Fl8128 1.89 interactive model: Bromine binding site 6 out of 6 in 1kgj Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 1kgj. 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, C: Ala508, C: Leu510, C: Ser517, C: Thr518, C: Thr519, D: Ser715, C: Fl8128, conact list: Atom Atom Distance (A) Br CD2 A:Leu110 4.10 Br O C:Ala508 3.99 Br C C:Ala508 4.74 Br N C:Leu510 4.59 Br CB C:Leu510 4.68 Br O C:Ser517 3.79 Br CB C:Ser517 4.00 Br OG C:Ser517 3.12 Br C C:Ser517 3.66 Br CA C:Ser517 4.47 Br O C:Thr518 4.18 Br N C:Thr518 3.57 Br C C:Thr518 3.53 Br CA C:Thr518 3.56 Br N C:Thr519 3.38 Br CB C:Thr519 3.73 Br CG2 C:Thr519 3.94 Br OG1 C:Thr519 4.96 Br CA C:Thr519 4.15 Br OG D:Ser715 4.19 Br C3' C:Fl8128 4.76 Br C3' C:Fl8128 4.12 Br C1' C:Fl8128 4.15 Br O4' C:Fl8128 2.90 Br O4' C:Fl8128 3.06 Br C5' C:Fl8128 3.26 Br C5' C:Fl8128 1.89 Br C2' C:Fl8128 4.65 Br C4' C:Fl8128 3.44 Br C4' C:Fl8128 2.83 Br BR5 C:Fl8128 2.15 Br BR5 C:Fl8128 0.00 Br C6' C:Fl8128 4.46 Br C6' C:Fl8128 2.84 interactive model: