Bromine in the structure of HSP90 Complexed With A56322 (pdb 2qf6)

The binding sites of Bromine atom in the structure of HSP90 Complexed With A56322 (pdb code 2qf6). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 2qf6 structure was solved by C.H.PARK, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 19.9-3.1 Space group P43212 a (A) 118.824 b (A) 118.824 c (A) 180.779 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) n/a Rfree (%) n/a Bromine Binding Sites: Bromine binding site 1 out of 4 in 2qf6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 2qf6. 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: Met98, A: Leu107, A: Phe138, A: Val150, A: Thr184, A: Val186, A: A56256, conact list: Atom Atom Distance (A) Br CE A:Met98 4.13 Br CD2 A:Leu107 4.80 Br CD1 A:Phe138 3.71 Br CZ A:Phe138 4.63 Br CE1 A:Phe138 3.77 Br CG A:Phe138 4.54 Br CB A:Val150 4.77 Br CG2 A:Val150 4.23 Br CG1 A:Val150 4.00 Br CG2 A:Thr184 4.45 Br CG2 A:Val186 4.12 Br C9 A:A56256 2.91 Br N19 A:A56256 4.89 Br C12 A:A56256 3.30 Br BR1 A:A56256 0.00 Br C14 A:A56256 4.37 Br C8 A:A56256 1.87 Br N13 A:A56256 3.32 Br C7 A:A56256 2.78 Br C4 A:A56256 4.70 Br C10 A:A56256 4.21 Br C3 A:A56256 4.13 Br N17 A:A56256 4.39 interactive model: Bromine binding site 2 out of 4 in 2qf6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 2 of Bromine in the PDB 2qf6. 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: Met98, B: Leu107, B: Phe138, B: Val150, B: Thr184, B: Val186, B: A56256, B: Hoh263, conact list: Atom Atom Distance (A) Br CE B:Met98 4.08 Br SD B:Met98 4.99 Br CD2 B:Leu107 4.83 Br CD1 B:Phe138 3.76 Br CZ B:Phe138 4.69 Br CE1 B:Phe138 3.83 Br CG B:Phe138 4.57 Br CB B:Val150 4.75 Br CG2 B:Val150 4.22 Br CG1 B:Val150 3.98 Br CG2 B:Thr184 4.43 Br CG2 B:Val186 4.15 Br C9 B:A56256 2.91 Br N19 B:A56256 4.87 Br C12 B:A56256 3.30 Br BR1 B:A56256 0.00 Br C14 B:A56256 4.34 Br C8 B:A56256 1.88 Br N13 B:A56256 3.30 Br C7 B:A56256 2.81 Br C4 B:A56256 4.72 Br C10 B:A56256 4.22 Br C3 B:A56256 4.15 Br N17 B:A56256 4.39 Br O B:Hoh263 4.19 interactive model: Bromine binding site 3 out of 4 in 2qf6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 3 of Bromine in the PDB 2qf6. 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: Met98, C: Leu107, C: Phe138, C: Val150, C: Thr184, C: Val186, C: A56256, conact list: Atom Atom Distance (A) Br CE C:Met98 4.09 Br CD2 C:Leu107 4.77 Br CD1 C:Phe138 3.73 Br CZ C:Phe138 4.61 Br CE1 C:Phe138 3.76 Br CG C:Phe138 4.56 Br CB C:Val150 4.69 Br CG2 C:Val150 4.17 Br CG1 C:Val150 3.92 Br CG2 C:Thr184 4.42 Br CG2 C:Val186 4.13 Br C9 C:A56256 2.93 Br N19 C:A56256 4.91 Br C12 C:A56256 3.33 Br BR1 C:A56256 0.00 Br C14 C:A56256 4.39 Br C8 C:A56256 1.88 Br N13 C:A56256 3.34 Br C7 C:A56256 2.79 Br C4 C:A56256 4.71 Br C10 C:A56256 4.22 Br C3 C:A56256 4.14 Br N17 C:A56256 4.41 interactive model: Bromine binding site 4 out of 4 in 2qf6 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 4 of Bromine in the PDB 2qf6. 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: Met98, D: Leu107, D: Phe138, D: Val150, D: Thr184, D: Val186, D: A56256, conact list: Atom Atom Distance (A) Br CE D:Met98 4.02 Br SD D:Met98 4.90 Br CD2 D:Leu107 4.75 Br CD1 D:Phe138 3.81 Br CZ D:Phe138 4.72 Br CE1 D:Phe138 3.88 Br CG D:Phe138 4.59 Br CB D:Val150 4.76 Br CG2 D:Val150 4.24 Br CG1 D:Val150 3.99 Br CG2 D:Thr184 4.43 Br CG2 D:Val186 4.25 Br C9 D:A56256 2.88 Br N19 D:A56256 4.79 Br C12 D:A56256 3.24 Br BR1 D:A56256 0.00 Br C14 D:A56256 4.27 Br C8 D:A56256 1.87 Br N13 D:A56256 3.23 Br C7 D:A56256 2.81 Br C4 D:A56256 4.70 Br C10 D:A56256 4.19 Br C3 D:A56256 4.16 Br N17 D:A56256 4.34 interactive model: