Bromine in the structure of A Novel End-To-End Binding of Two Netropsins to the Dna Decamer D(Ccccciiiii)2 (pdb 474d)

The binding sites of Bromine atom in the structure of A Novel End-To-End Binding of Two Netropsins to the Dna Decamer D(Ccccciiiii)2 (pdb code 474d). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 474d structure was solved by X.CHEN, S.T.RAO, K.SEKAR, M.SUNDARALINGAM, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.4 Space group P1 a (A) 32.660 b (A) 32.770 c (A) 37.710 alpha (°) 86.01 beta (°) 84.37 gamma (°) 68.90 Rfactor (%) 19 Rfree (%) 27.3 Bromine Binding Sites: Bromine binding site 1 out of 4 in 474d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 474d. 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: Dc3, A: Cbr4, A: Dc5, A: Hoh82, conact list: Atom Atom Distance (A) Br N3 A:Dc3 4.93 Br C2 A:Dc3 4.66 Br C6 A:Dc3 3.85 Br N1 A:Dc3 4.11 Br C5 A:Dc3 4.17 Br C1' A:Dc3 4.52 Br C4 A:Dc3 4.72 Br C2' A:Dc3 3.91 Br N3 A:Cbr4 4.12 Br C2 A:Cbr4 4.61 Br C6 A:Cbr4 2.78 Br N1 A:Cbr4 4.06 Br C5 A:Cbr4 1.87 Br C4 A:Cbr4 2.87 Br BR A:Cbr4 0.00 Br N4 A:Cbr4 3.07 Br C5 A:Dc5 4.97 Br C4 A:Dc5 4.88 Br N4 A:Dc5 4.21 Br O A:Hoh82 3.98 interactive model: Bromine binding site 2 out of 4 in 474d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 474d. 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: Dc13, B: Cbr14, B: Dc15, conact list: Atom Atom Distance (A) Br N3 B:Dc13 4.88 Br C2 B:Dc13 4.59 Br C6 B:Dc13 4.26 Br N1 B:Dc13 4.27 Br C5 B:Dc13 4.57 Br C1' B:Dc13 4.64 Br C4 B:Dc13 4.85 Br C2' B:Dc13 3.83 Br N3 B:Cbr14 4.13 Br C2 B:Cbr14 4.63 Br C6 B:Cbr14 2.80 Br N1 B:Cbr14 4.08 Br C5 B:Cbr14 1.87 Br C4 B:Cbr14 2.88 Br BR B:Cbr14 0.00 Br N4 B:Cbr14 3.10 Br C4 B:Dc15 4.87 Br N4 B:Dc15 4.04 interactive model: Bromine binding site 3 out of 4 in 474d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 474d. 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: Dc23, C: Cbr24, C: Dc25, D: Hoh58, conact list: Atom Atom Distance (A) Br N3 C:Dc23 4.85 Br C2 C:Dc23 4.55 Br C6 C:Dc23 3.90 Br N1 C:Dc23 4.07 Br C5 C:Dc23 4.25 Br C1' C:Dc23 4.48 Br C4 C:Dc23 4.73 Br C2' C:Dc23 3.94 Br N3 C:Cbr24 4.07 Br C2 C:Cbr24 4.56 Br C6 C:Cbr24 2.76 Br N1 C:Cbr24 4.03 Br C5 C:Cbr24 1.85 Br C4 C:Cbr24 2.82 Br BR C:Cbr24 0.00 Br N4 C:Cbr24 3.03 Br C4 C:Dc25 4.85 Br N4 C:Dc25 4.15 Br O D:Hoh58 4.96 interactive model: Bromine binding site 4 out of 4 in 474d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 474d. 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: D: Dc33, D: Cbr34, D: Dc35, D: Hoh67, conact list: Atom Atom Distance (A) Br C2 D:Dc33 4.74 Br C6 D:Dc33 3.92 Br N1 D:Dc33 4.18 Br C5 D:Dc33 4.24 Br C1' D:Dc33 4.56 Br C4 D:Dc33 4.77 Br C2' D:Dc33 3.92 Br N3 D:Cbr34 4.10 Br C2 D:Cbr34 4.61 Br C6 D:Cbr34 2.81 Br N1 D:Cbr34 4.08 Br C5 D:Cbr34 1.87 Br C4 D:Cbr34 2.84 Br BR D:Cbr34 0.00 Br N4 D:Cbr34 3.02 Br N4 D:Dc35 4.45 Br O D:Hoh67 3.91 interactive model: