The binding sites of Bromine atom in the structure of Discovery Of Benzisoxazoles As Potent Inhibitors of Chaperone HSP90 (pdb code 3bm9). This binding sites where shown with 5.0 Angstroms radius around Bromine atom.
The 3bm9 structure 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, brief refinement statistics is given in the table below:
| Resolution (A) | 34.6-1.6 | | Space group | I222 | | a (A) | 66.089 | | b (A) | 89.033 | | c (A) | 100.172 | | alpha (°) | 90.00 | | beta (°) | 90.00 | | gamma (°) | 90.00 | | Rfactor (%) | 16.4 | | Rfree (%) | 18.6 |
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Bromine binding site 1 out of 1 in 3bm9
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Click to enlarge | Mono- and Stereo- picture of 5.0 Angstrom coordination sphere 1 of Bromine in the PDB 3bm9. 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: Asn51, A: Met98, A: Leu107, A: Phe138, A: Val186, A: Bxz1, A: Hoh289, A: Hoh354, | conact list:
| Atom | Atom | Distance (A) | | Br | CB A:Asn51 | 4.89 | | Br | ND2 A:Asn51 | 3.87 | | Br | CG A:Asn51 | 4.80 | | Br | CE A:Met98 | 4.63 | | Br | O A:Leu107 | 4.73 | | Br | CB A:Leu107 | 4.09 | | Br | CD1 A:Leu107 | 4.94 | | Br | CG A:Leu107 | 4.35 | | Br | CB A:Phe138 | 3.87 | | Br | CD1 A:Phe138 | 3.26 | | Br | CD2 A:Phe138 | 4.77 | | Br | CZ A:Phe138 | 4.96 | | Br | CE1 A:Phe138 | 3.98 | | Br | CG A:Phe138 | 3.75 | | Br | CA A:Phe138 | 4.95 | | Br | CG2 A:Val186 | 4.89 | | Br | C9 A:Bxz1 | 2.85 | | Br | C12 A:Bxz1 | 4.12 | | Br | C11 A:Bxz1 | 2.82 | | Br | BR1 A:Bxz1 | 0.00 | | Br | C8 A:Bxz1 | 4.15 | | Br | C13 A:Bxz1 | 4.64 | | Br | C10 A:Bxz1 | 1.89 | | Br | O4 A:Bxz1 | 3.03 | | Br | O A:Hoh289 | 3.31 | | Br | O A:Hoh354 | 5.00 |
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