Bromine in the structure of Bromoderivative-2 Of Amyloid-Related Segment of Alphab-Crystallin Residues 90-100 (pdb 3sgm)

The binding sites of Bromine atom in the structure of Bromoderivative-2 Of Amyloid-Related Segment of Alphab-Crystallin Residues 90-100 (pdb code 3sgm). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 3sgm structure was solved by A.LAGANOWSKY, M.R.SAWAYA, D.CASCIO, D.EISENBERG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 33.0-1.7 Space group I213 a (A) 65.995 b (A) 65.995 c (A) 65.995 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 19.2 Rfree (%) 24 Bromine Binding Sites: Bromine binding site 1 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3sgm. 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: A8e2, B: Val8, conact list: Atom Atom Distance (A) Br N A:A8e2 4.80 Br CB A:A8e2 2.72 Br CD1 A:A8e2 2.53 Br BR A:A8e2 0.00 Br CG A:A8e2 1.54 Br CA A:A8e2 4.14 Br CG1 B:Val8 4.14 interactive model: Bromine binding site 2 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 3sgm. 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: Val8, A: Ile9, A: Glu10, B: Lys1, B: A8e2, B: Lys3, conact list: Atom Atom Distance (A) Br CG1 A:Val8 4.17 Br O A:Ile9 4.03 Br C A:Ile9 4.40 Br N A:Glu10 4.51 Br CB A:Glu10 4.35 Br CG A:Glu10 4.61 Br CA A:Glu10 4.34 Br O B:Lys1 4.36 Br C B:Lys1 4.25 Br N B:A8e2 3.73 Br CB B:A8e2 2.63 Br CB B:A8e2 3.17 Br CD1 B:A8e2 2.38 Br CD1 B:A8e2 0.97 Br BR B:A8e2 0.00 Br BR B:A8e2 3.27 Br C B:A8e2 4.49 Br CG B:A8e2 1.47 Br CG B:A8e2 2.24 Br CA B:A8e2 3.12 Br CA B:A8e2 3.16 Br N B:Lys3 4.89 interactive model: Bromine binding site 3 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 3sgm. 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: Val8, B: A8e2, conact list: Atom Atom Distance (A) Br CG1 A:Val8 4.25 Br N B:A8e2 4.82 Br CB B:A8e2 2.64 Br CB B:A8e2 2.75 Br CD1 B:A8e2 1.54 Br CD1 B:A8e2 2.44 Br BR B:A8e2 3.27 Br BR B:A8e2 0.00 Br CG B:A8e2 2.13 Br CG B:A8e2 1.53 Br CA B:A8e2 4.16 Br CA B:A8e2 4.09 interactive model: Bromine binding site 4 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 3sgm. 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: A8e2, D: Val8, conact list: Atom Atom Distance (A) Br N C:A8e2 4.53 Br CB C:A8e2 2.57 Br CB C:A8e2 2.55 Br CD1 C:A8e2 2.40 Br CD1 C:A8e2 0.23 Br BR C:A8e2 0.00 Br BR C:A8e2 2.31 Br CG C:A8e2 1.46 Br CG C:A8e2 1.32 Br CA C:A8e2 3.92 Br CA C:A8e2 3.90 Br CG1 D:Val8 4.29 interactive model: Bromine binding site 5 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 5 of Bromine in the PDB 3sgm. 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: Lys1, C: A8e2, C: Lys3, D: Val8, D: Ile9, D: Glu10, conact list: Atom Atom Distance (A) Br O C:Lys1 4.44 Br C C:Lys1 4.28 Br N C:A8e2 3.70 Br CB C:A8e2 2.65 Br CB C:A8e2 2.65 Br CD1 C:A8e2 0.25 Br CD1 C:A8e2 2.45 Br BR C:A8e2 2.31 Br BR C:A8e2 0.00 Br C C:A8e2 4.45 Br CG C:A8e2 1.38 Br CG C:A8e2 1.49 Br CA C:A8e2 3.11 Br CA C:A8e2 3.10 Br N C:Lys3 4.94 Br CG1 D:Val8 4.02 Br O D:Ile9 4.34 Br C D:Ile9 4.78 Br N D:Glu10 4.90 Br CB D:Glu10 4.64 Br OE2 D:Glu10 4.46 Br CD D:Glu10 4.70 Br CG D:Glu10 4.74 Br CA D:Glu10 4.72 interactive model: Bromine binding site 6 out of 6 in 3sgm Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 6 of Bromine in the PDB 3sgm. 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: Val8, D: A8e2, conact list: Atom Atom Distance (A) Br CG1 C:Val8 4.23 Br N D:A8e2 4.79 Br CB D:A8e2 2.73 Br CD1 D:A8e2 2.51 Br BR D:A8e2 0.00 Br CG D:A8e2 1.54 Br CA D:A8e2 4.14 interactive model: