Bromine in the structure of Directing Macromolecular Conformation Through Halogen Bonds (pdb 2org)

The binding sites of Bromine atom in the structure of Directing Macromolecular Conformation Through Halogen Bonds (pdb code 2org). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2org structure was solved by A.R.VOTH, F.A.HAYS, P.S.HO, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 18.2-2.0 Space group C121 a (A) 65.779 b (A) 24.403 c (A) 37.316 alpha (°) 90.00 beta (°) 111.07 gamma (°) 90.00 Rfactor (%) 21.8 Rfree (%) 27.2 Bromine Binding Sites: Bromine binding site 1 out of 1 in 2org Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2org. 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: Dt5, A: Da6, A: Bru7, A: Dc8, conact list: Atom Atom Distance (A) Br O3' A:Dt5 4.87 Br OP1 A:Da6 2.87 Br C3' A:Da6 4.23 Br P A:Da6 3.41 Br OP2 A:Da6 3.97 Br C5' A:Da6 3.65 Br C2' A:Da6 4.92 Br C4' A:Da6 4.53 Br O5' A:Da6 3.10 Br N3 A:Bru7 4.04 Br C2 A:Bru7 4.64 Br C6 A:Bru7 2.81 Br N1 A:Bru7 4.10 Br C5 A:Bru7 1.83 Br C4 A:Bru7 2.79 Br OP2 A:Bru7 4.65 Br BR A:Bru7 0.00 Br O5' A:Bru7 4.78 Br O4 A:Bru7 3.05 Br N4 A:Dc8 4.66 interactive model: