Bromine in the structure of Structural Characterisation of the Bromouracil-Guanine Base Pair Mismatch in A Z-Dna Fragment (pdb 1da1)

The binding sites of Bromine atom in the structure of Structural Characterisation of the Bromouracil-Guanine Base Pair Mismatch in A Z-Dna Fragment (pdb code 1da1). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1da1 structure was solved by T.BROWN, G.KNEALE, W.N.HUNTER, O.KENNARD, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 2.2 Space group P212121 a (A) 17.940 b (A) 30.850 c (A) 49.950 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 2 in 1da1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1da1. 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: Bru1, A: Dg2, B: Dc11, A: Hoh47, conact list: Atom Atom Distance (A) Br N3 A:Bru1 4.08 Br C2 A:Bru1 4.62 Br C6 A:Bru1 2.72 Br N1 A:Bru1 4.04 Br C5 A:Bru1 1.81 Br C4 A:Bru1 2.84 Br BR A:Bru1 0.00 Br O5' A:Bru1 4.86 Br O4 A:Bru1 3.12 Br O6 A:Dg2 4.62 Br N4 B:Dc11 4.30 Br O A:Hoh47 3.66 interactive model: Bromine binding site 2 out of 2 in 1da1 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1da1. 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: Dc5, B: Bru7, B: Dg8, B: Hoh33, B: Hoh42, B: Hoh56, conact list: Atom Atom Distance (A) Br C4 A:Dc5 4.82 Br N4 A:Dc5 3.87 Br N3 B:Bru7 4.08 Br C2 B:Bru7 4.62 Br C6 B:Bru7 2.71 Br N1 B:Bru7 4.02 Br C5 B:Bru7 1.81 Br C4 B:Bru7 2.85 Br BR B:Bru7 0.00 Br O5' B:Bru7 4.84 Br O4 B:Bru7 3.13 Br O6 B:Dg8 4.35 Br O B:Hoh33 3.65 Br O B:Hoh42 4.61 Br O B:Hoh56 4.15 interactive model: