Bromine in the structure of Human Transthyretin (Ttr) Complexed With 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole (pdb 2qgd)

The binding sites of Bromine atom in the structure of Human Transthyretin (Ttr) Complexed With 2-(3,5-Dibromo-4- Hydroxyphenyl)Benzoxazole (pdb code 2qgd). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2qgd 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) 50.0-1.5 Space group P21212 a (A) 42.945 b (A) 85.001 c (A) 65.097 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 16 Rfree (%) 19.9 Bromine Binding Sites: Bromine binding site 1 out of 4 in 2qgd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2qgd. 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: Thr106, A: Ala108, A: Mr5200, A: Hoh270, A: Hoh272, conact list: Atom Atom Distance (A) Br CB A:Lys15 4.81 Br CE A:Lys15 4.87 Br CD A:Lys15 3.96 Br CG A:Lys15 4.93 Br NZ A:Lys15 4.74 Br CG2 A:Thr106 4.00 Br CB A:Ala108 4.60 Br CAL A:Mr5200 1.89 Br BR1 A:Mr5200 0.00 Br CAI A:Mr5200 4.68 Br CAH A:Mr5200 2.83 Br OAA A:Mr5200 3.15 Br CAM A:Mr5200 4.19 Br CAO A:Mr5200 2.88 Br CAN A:Mr5200 4.15 Br O A:Hoh270 4.19 Br O A:Hoh272 3.22 interactive model: Bromine binding site 2 out of 4 in 2qgd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2qgd. 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: Mr5200, conact list: Atom Atom Distance (A) Br CE A:Lys15 4.51 Br NZ A:Lys15 4.09 Br CD1 A:Leu17 4.16 Br CAL A:Mr5200 4.23 Br CAI A:Mr5200 2.82 Br CAH A:Mr5200 4.68 Br OAA A:Mr5200 3.12 Br CAM A:Mr5200 1.93 Br CAO A:Mr5200 2.96 Br BR2 A:Mr5200 0.00 Br CAN A:Mr5200 4.13 interactive model: Bromine binding site 3 out of 4 in 2qgd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2qgd. 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: Mr5201, conact list: Atom Atom Distance (A) Br CE B:Lys15 4.10 Br CE B:Lys15 4.26 Br CD B:Lys15 4.89 Br NZ B:Lys15 4.97 Br NZ B:Lys15 3.50 Br CD1 B:Leu17 4.78 Br CAL B:Mr5201 1.83 Br BR1 B:Mr5201 0.00 Br CAI B:Mr5201 4.65 Br CAH B:Mr5201 2.83 Br OAA B:Mr5201 3.12 Br CAM B:Mr5201 4.07 Br CAO B:Mr5201 2.66 Br CAN B:Mr5201 4.13 interactive model: Bromine binding site 4 out of 4 in 2qgd Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2qgd. 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: Mr5201, B: Hoh269, B: Hoh271, conact list: Atom Atom Distance (A) Br CB B:Lys15 4.82 Br CD B:Lys15 4.59 Br CD B:Lys15 4.27 Br CG B:Lys15 4.96 Br CB B:Thr106 4.73 Br CG2 B:Thr106 3.74 Br CB B:Ala108 3.88 Br CB B:Val121 4.98 Br CG2 B:Val121 4.08 Br CAL B:Mr5201 4.24 Br CAI B:Mr5201 2.79 Br CAH B:Mr5201 4.67 Br OAA B:Mr5201 3.08 Br CAM B:Mr5201 1.94 Br CAO B:Mr5201 3.07 Br BR2 B:Mr5201 0.00 Br CAN B:Mr5201 4.12 Br O B:Hoh269 4.40 Br O B:Hoh271 3.33 interactive model: