Bromine in the structure of Human Transthyretin (Ttr) Complexed With N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide (pdb 3esp)

The binding sites of Bromine atom in the structure of Human Transthyretin (Ttr) Complexed With N-(3,5-Dibromo-4- Hydroxyphenyl)-3,5-Dimethyl-4-Hydroxybenzamide (pdb code 3esp). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3esp 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) 42.583 b (A) 85.337 c (A) 64.284 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 17.7 Rfree (%) 20.1 Bromine Binding Sites: Bromine binding site 1 out of 4 in 3esp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3esp. 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: Dz3128, A: Hoh164, A: Hoh204, conact list: Atom Atom Distance (A) Br CE A:Met13 3.93 Br CB A:Lys15 4.73 Br CD A:Lys15 4.04 Br CG A:Lys15 4.95 Br NZ A:Lys15 4.88 Br CB A:Thr106 4.75 Br CG2 A:Thr106 3.84 Br OG1 A:Thr106 4.82 Br CAR A:Dz3128 4.40 Br CAT A:Dz3128 2.96 Br CAI A:Dz3128 4.83 Br BRAF A:Dz3128 0.00 Br CAH A:Dz3128 3.07 Br OAE A:Dz3128 3.21 Br CAQ A:Dz3128 4.28 Br CAP A:Dz3128 2.02 Br O A:Hoh164 3.45 Br O A:Hoh204 3.36 interactive model: Bromine binding site 2 out of 4 in 3esp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3esp. 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: Dz3128, conact list: Atom Atom Distance (A) Br CE A:Lys15 3.84 Br CD A:Lys15 4.85 Br NZ A:Lys15 3.48 Br CAR A:Dz3128 3.96 Br NAL A:Dz3128 4.95 Br CAT A:Dz3128 3.01 Br BRAG A:Dz3128 0.00 Br CAI A:Dz3128 2.66 Br CAH A:Dz3128 4.62 Br OAE A:Dz3128 3.29 Br CAQ A:Dz3128 1.90 Br CAP A:Dz3128 4.26 interactive model: Bromine binding site 3 out of 4 in 3esp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3esp. 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: Met13, B: Lys15, B: Thr106, B: Dz3128, B: Hoh171, conact list: Atom Atom Distance (A) Br CE B:Met13 4.24 Br CB B:Lys15 4.82 Br CE B:Lys15 4.92 Br CD B:Lys15 4.01 Br CG B:Lys15 4.93 Br NZ B:Lys15 4.71 Br CG2 B:Thr106 4.15 Br CAR B:Dz3128 4.21 Br CAT B:Dz3128 2.73 Br CAI B:Dz3128 4.64 Br BRAF B:Dz3128 0.00 Br CAH B:Dz3128 2.91 Br OAE B:Dz3128 2.99 Br CAQ B:Dz3128 4.02 Br CAP B:Dz3128 1.88 Br O B:Hoh171 3.29 interactive model: Bromine binding site 4 out of 4 in 3esp Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3esp. 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: Dz3128, B: Hoh172, conact list: Atom Atom Distance (A) Br CE B:Lys15 3.98 Br CD B:Lys15 4.89 Br NZ B:Lys15 3.45 Br CAR B:Dz3128 3.97 Br NAL B:Dz3128 4.94 Br CAT B:Dz3128 2.81 Br BRAG B:Dz3128 0.00 Br CAI B:Dz3128 2.70 Br CAH B:Dz3128 4.49 Br OAE B:Dz3128 3.01 Br CAQ B:Dz3128 1.85 Br CAP B:Dz3128 4.03 Br O B:Hoh172 4.67 interactive model: