Bromine in the structure of Binding Of The Modified Daunorubicin WP401 Adjacent to A T- G Base Pair Induces The Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401- Cgg[BR5C]Cg Complexes (pdb 381d)

The binding sites of Bromine atom in the structure of Binding Of The Modified Daunorubicin WP401 Adjacent to A T- G Base Pair Induces The Reverse Watson-Crick Conformation: Crystal Structures of the WP401-Tggccg and WP401- Cgg[BR5C]Cg Complexes (pdb code 381d). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 381d structure was solved by R.DUTTA, Y.-G.GAO, W.PRIEBE, A.H.-J.WANG, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 10.0-2.1 Space group P4322 a (A) 37.200 b (A) 37.200 c (A) 70.530 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 24.5 Rfree (%) 31.8 Bromine Binding Sites: Bromine binding site 1 out of 2 in 381d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 381d. 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: Dc11, B: Dg12, A: Dm814, conact list: Atom Atom Distance (A) Br C3' B:Dc11 4.49 Br C1' B:Dc11 4.46 Br O2 B:Dc11 4.79 Br O3' B:Dc11 3.51 Br O4' B:Dc11 4.40 Br C4' B:Dc11 4.30 Br OP1 B:Dg12 4.31 Br P B:Dg12 4.44 Br O4' B:Dg12 4.30 Br C5' B:Dg12 3.73 Br C4' B:Dg12 4.32 Br O5' B:Dg12 4.57 Br N3' A:Dm814 3.38 Br C4' A:Dm814 3.14 Br O5' A:Dm814 2.80 Br O7 A:Dm814 3.85 Br C3' A:Dm814 2.72 Br C1' A:Dm814 2.62 Br C7 A:Dm814 4.90 Br O4' A:Dm814 4.57 Br C5' A:Dm814 3.40 Br C2' A:Dm814 1.78 Br BR A:Dm814 0.00 Br O6 A:Dm814 3.97 Br C6' A:Dm814 4.54 interactive model: Bromine binding site 2 out of 2 in 381d Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 381d. 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, A: Dg6, B: G499, B: Dm813, conact list: Atom Atom Distance (A) Br C3' A:Dc5 4.80 Br C1' A:Dc5 4.39 Br O2 A:Dc5 4.61 Br O3' A:Dc5 4.15 Br O4' A:Dc5 4.30 Br C4' A:Dc5 4.33 Br O4' A:Dg6 4.77 Br C5' A:Dg6 4.16 Br C4' A:Dg6 4.83 Br O5' A:Dg6 4.98 Br CM2 B:G499 4.57 Br N3' B:Dm813 3.16 Br C4' B:Dm813 3.14 Br O5' B:Dm813 3.14 Br O7 B:Dm813 3.88 Br C3' B:Dm813 2.68 Br C1' B:Dm813 2.63 Br O4' B:Dm813 4.22 Br C5' B:Dm813 3.77 Br C2' B:Dm813 1.74 Br BR B:Dm813 0.00 Br O6 B:Dm813 4.47 Br C6' B:Dm813 4.65 interactive model: