Bromine in the structure of Yeast HSP82 in Complex With the Novel HSP90 Inhibitor 8-(6-Bromo- Benzo[1,3]Dioxol-5-Ylsulfanyl)-9-(3-Isopropylamino-Propyl)-Adenine (pdb 1zw9)

The binding sites of Bromine atom in the structure of Yeast HSP82 in Complex With the Novel HSP90 Inhibitor 8-(6-Bromo- Benzo[1,3]Dioxol-5-Ylsulfanyl)-9-(3-Isopropylamino-Propyl)-Adenine (pdb code 1zw9). This binding sites where shown with 5.0 Angstroms radius around Bromine atom. The 1zw9 structure was solved by R.M.IMMORMINO, D.T.GEWIRTH, G.CHIOSIS, with X-Ray Crystallography technique, brief refinement statistics is given in the table below: Resolution (A) 44.1-1.9 Space group P4322 a (A) 73.760 b (A) 73.760 c (A) 110.130 alpha (°) 90.00 beta (°) 90.00 gamma (°) 90.00 Rfactor (%) 20.4 Rfree (%) 22.3 Bromine Binding Sites: Bromine binding site 1 out of 1 in 1zw9 Click to enlarge Click to enlarge Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 1zw9. 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: Gly121, A: Phe124, A: Tyr125, A: H641001, A: Hoh1012, A: Hoh1096, A: Hoh1158, A: Hoh1290, conact list: Atom Atom Distance (A) Br O A:Gly121 4.72 Br CB A:Phe124 3.60 Br CD1 A:Phe124 4.96 Br CD2 A:Phe124 4.24 Br CG A:Phe124 4.08 Br CA A:Phe124 4.94 Br CE2 A:Tyr125 4.04 Br CD2 A:Tyr125 4.79 Br CZ A:Tyr125 4.54 Br OH A:Tyr125 4.42 Br S A:H641001 3.23 Br C91 A:H641001 4.91 Br C3' A:H641001 2.85 Br C8 A:H641001 4.82 Br C1' A:H641001 2.86 Br C5' A:H641001 4.68 Br C2' A:H641001 1.89 Br C4' A:H641001 4.16 Br BR A:H641001 0.00 Br C6' A:H641001 4.16 Br O A:Hoh1012 3.65 Br O A:Hoh1096 3.76 Br O A:Hoh1158 4.94 Br O A:Hoh1290 3.58 interactive model: