Bromine in the structure of Crystal Structure Of A Double-Stranded Dna Containing The Major Adduct of the Anticancer Drug Cisplatin (pdb 1aio)

The binding sites of Bromine atom in the structure of Crystal Structure Of A Double-Stranded Dna Containing The Major Adduct of the Anticancer Drug Cisplatin (pdb code 1aio). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1aio structure was solved by P.M.TAKAHARA, A.C.ROSENZWEIG, C.A.FREDERICK, S.J.LIPPARD, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 8.0-2.6 Space group P1 a (A) 31.270 b (A) 35.460 c (A) 47.010 alpha (°) 79.81 beta (°) 84.75 gamma (°) 82.79 Rfactor (%) 20.6 Rfree (%) 25.1 Bromine Binding Sites: Bromine binding site 1 out of 2 in 1aio Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1aio. 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: Dc2, A: Bru3, A: Dc4, conact list: Atom Atom Distance (A) Br N3 A:Dc2 3.84 Br C3' A:Dc2 4.17 Br C2 A:Dc2 3.82 Br C6 A:Dc2 3.69 Br N1 A:Dc2 3.75 Br C5 A:Dc2 3.71 Br C1' A:Dc2 4.55 Br O2 A:Dc2 4.46 Br O3' A:Dc2 4.93 Br C4 A:Dc2 3.77 Br C2' A:Dc2 4.22 Br O5' A:Dc2 5.00 Br N4 A:Dc2 4.42 Br N3 A:Bru3 4.05 Br C2 A:Bru3 4.61 Br C6 A:Bru3 2.75 Br N1 A:Bru3 4.04 Br C5 A:Bru3 1.86 Br P A:Bru3 4.78 Br C4 A:Bru3 2.81 Br OP2 A:Bru3 4.06 Br BR A:Bru3 0.00 Br O5' A:Bru3 4.44 Br O4 A:Bru3 3.01 Br C5 A:Dc4 4.69 Br N4 A:Dc4 4.62 interactive model: Bromine binding site 2 out of 2 in 1aio Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 1aio. 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: Dc26, C: Bru27, C: Dc28, conact list: Atom Atom Distance (A) Br N3 C:Dc26 3.65 Br C3' C:Dc26 4.22 Br C2 C:Dc26 3.71 Br C6 C:Dc26 3.73 Br N1 C:Dc26 3.75 Br C5 C:Dc26 3.70 Br C1' C:Dc26 4.59 Br O2 C:Dc26 4.36 Br O3' C:Dc26 5.00 Br C4 C:Dc26 3.64 Br C2' C:Dc26 4.29 Br O5' C:Dc26 4.94 Br N4 C:Dc26 4.28 Br N3 C:Bru27 4.00 Br C2 C:Bru27 4.60 Br C6 C:Bru27 2.77 Br N1 C:Bru27 4.05 Br C5 C:Bru27 1.85 Br P C:Bru27 4.78 Br C4 C:Bru27 2.75 Br OP2 C:Bru27 3.91 Br BR C:Bru27 0.00 Br O5' C:Bru27 4.52 Br O4 C:Bru27 2.87 Br C5 C:Dc28 4.76 Br N4 C:Dc28 4.90 interactive model: