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

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 was solved by R.M.Immormino, D.T.Gewirth, G.Chiosis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.13 / 1.90
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	73.760, 73.760, 110.130, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.3

The binding sites of Bromine atom in the 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 within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the 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:

Bromine binding site 1 out of 1 in the Yeast HSP82 in Complex with the Novel HSP90 Inhibitor 8-(6-Bromo- Benzo[1,3]Dioxol-5-Ylsulfanyl)-9-(3-Isopropylamino-Propyl)-Adenine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Yeast HSP82 in Complex with the Novel HSP90 Inhibitor 8-(6-Bromo- Benzo[1,3]Dioxol-5-Ylsulfanyl)-9-(3-Isopropylamino-Propyl)-Adenine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:40.3 occ:0.82 BR A:H641001 0.0 40.3 0.8 C2' A:H641001 1.9 36.2 1.0 C3' A:H641001 2.8 36.6 1.0 C1' A:H641001 2.9 34.9 1.0 S A:H641001 3.2 29.4 1.0 O A:HOH1290 3.6 62.8 1.0 CB A:PHE124 3.6 21.8 1.0 O A:HOH1012 3.6 24.1 1.0 O A:HOH1096 3.8 44.6 1.0 CE2 A:TYR125 4.0 29.1 1.0 CG A:PHE124 4.1 23.3 1.0 C4' A:H641001 4.2 36.7 1.0 C6' A:H641001 4.2 35.2 1.0 CD2 A:PHE124 4.2 22.6 1.0 OH A:TYR125 4.4 32.9 1.0 CZ A:TYR125 4.5 29.1 1.0 C5' A:H641001 4.7 37.1 1.0 O A:GLY121 4.7 27.3 1.0 CD2 A:TYR125 4.8 26.2 1.0 C8 A:H641001 4.8 28.7 1.0 C91 A:H641001 4.9 31.8 1.0 O A:HOH1158 4.9 50.9 1.0 CA A:PHE124 4.9 20.8 1.0 CD1 A:PHE124 5.0 25.2 1.0

R.M.Immormino, D.T.Gewirth, G.Chiosis. Inhibitory Ligands Adopt Different Conformations When Bound to HSP90 or GRP94: Implications For Paralog-Specific Drug Design To Be Published.