Bromine in PDB 3bm9: Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90

The structure of Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90, PDB code: 3bm9 was solved by A.Gopalsamy, M.Shi, E.M.Vogan, J.Golas, J.Jacob, J.Johnson, F.Lee, R.Nilakantan, R.Peterson, K.Svenson, M.S.Tam, Y.Wen, R.Chopra, J.Ellingboe, K.Arndt, F.Boschelli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.65 / 1.60
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.089, 89.033, 100.172, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 18.6

The binding sites of Bromine atom in the Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90 (pdb code 3bm9). 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 Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90, PDB code: 3bm9:

Bromine binding site 1 out of 1 in the Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:14.8 occ:0.70 BR1 A:BXZ1 0.0 14.8 0.7 C10 A:BXZ1 1.9 6.6 0.8 C11 A:BXZ1 2.8 12.7 0.8 C9 A:BXZ1 2.9 13.6 0.8 O4 A:BXZ1 3.0 11.0 0.8 CD1 A:PHE138 3.3 11.7 1.0 O A:HOH289 3.3 19.9 1.0 CG A:PHE138 3.7 7.3 1.0 CB A:PHE138 3.9 10.9 1.0 ND2 A:ASN51 3.9 15.6 1.0 CE1 A:PHE138 4.0 11.9 1.0 CB A:LEU107 4.1 12.1 1.0 C12 A:BXZ1 4.1 11.4 0.8 C8 A:BXZ1 4.2 10.7 0.8 CG A:LEU107 4.4 14.3 1.0 CE A:MET98 4.6 14.8 1.0 C13 A:BXZ1 4.6 11.7 0.8 O A:LEU107 4.7 12.5 1.0 CD2 A:PHE138 4.8 11.1 1.0 CG A:ASN51 4.8 16.9 1.0 CG2 A:VAL186 4.9 11.0 1.0 CB A:ASN51 4.9 10.4 1.0 CD1 A:LEU107 4.9 18.6 1.0 CA A:PHE138 5.0 10.2 1.0 CZ A:PHE138 5.0 13.1 1.0 O A:HOH354 5.0 28.4 1.0

A.Gopalsamy, M.Shi, J.Golas, E.Vogan, J.Jacob, M.Johnson, F.Lee, R.Nilakantan, R.Petersen, K.Svenson, R.Chopra, M.S.Tam, Y.Wen, J.Ellingboe, K.Arndt, F.Boschelli. Discovery of Benzisoxazoles As Potent Inhibitors of Chaperone Heat Shock Protein 90. J.Med.Chem. V. 51 373 2008.
ISSN: ISSN 0022-2623
PubMed: 18197612
DOI: 10.1021/JM701385C