Bromine in PDB 2qf6: HSP90 Complexed with A56322

The structure of HSP90 Complexed with A56322, PDB code: 2qf6 was solved by C.H.Park, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.93 / 3.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	118.824, 118.824, 180.779, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the HSP90 Complexed with A56322 (pdb code 2qf6). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the HSP90 Complexed with A56322, PDB code: 2qf6:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the HSP90 Complexed with A56322


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of HSP90 Complexed with A56322 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br256 b:56.6 occ:1.00 BR1 A:A56256 0.0 56.6 1.0 C8 A:A56256 1.9 40.5 1.0 C7 A:A56256 2.8 37.9 1.0 C9 A:A56256 2.9 38.5 1.0 C12 A:A56256 3.3 37.4 1.0 N13 A:A56256 3.3 37.4 1.0 CD1 A:PHE138 3.7 19.1 1.0 CE1 A:PHE138 3.8 16.4 1.0 CG1 A:VAL150 4.0 14.1 1.0 CG2 A:VAL186 4.1 20.9 1.0 CE A:MET98 4.1 22.8 1.0 C3 A:A56256 4.1 35.0 1.0 C10 A:A56256 4.2 34.7 1.0 CG2 A:VAL150 4.2 18.8 1.0 C14 A:A56256 4.4 38.6 1.0 N17 A:A56256 4.4 38.8 1.0 CG2 A:THR184 4.5 28.0 1.0 CG A:PHE138 4.5 17.8 1.0 CZ A:PHE138 4.6 15.3 1.0 C4 A:A56256 4.7 32.7 1.0 CB A:VAL150 4.8 17.8 1.0 CD2 A:LEU107 4.8 15.3 1.0 N19 A:A56256 4.9 40.9 1.0

Bromine binding site 2 out of 4 in the HSP90 Complexed with A56322


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of HSP90 Complexed with A56322 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br256 b:56.4 occ:1.00 BR1 B:A56256 0.0 56.4 1.0 C8 B:A56256 1.9 43.5 1.0 C7 B:A56256 2.8 40.9 1.0 C9 B:A56256 2.9 40.7 1.0 C12 B:A56256 3.3 39.0 1.0 N13 B:A56256 3.3 37.1 1.0 CD1 B:PHE138 3.8 21.5 1.0 CE1 B:PHE138 3.8 20.9 1.0 CG1 B:VAL150 4.0 11.9 1.0 CE B:MET98 4.1 25.8 1.0 CG2 B:VAL186 4.2 24.0 1.0 C3 B:A56256 4.2 36.5 1.0 O B:HOH263 4.2 19.3 1.0 C10 B:A56256 4.2 37.9 1.0 CG2 B:VAL150 4.2 16.7 1.0 C14 B:A56256 4.3 36.7 1.0 N17 B:A56256 4.4 39.4 1.0 CG2 B:THR184 4.4 27.6 1.0 CG B:PHE138 4.6 20.5 1.0 CZ B:PHE138 4.7 18.7 1.0 C4 B:A56256 4.7 35.8 1.0 CB B:VAL150 4.7 16.9 1.0 CD2 B:LEU107 4.8 16.3 1.0 N19 B:A56256 4.9 34.9 1.0 SD B:MET98 5.0 25.5 1.0

Bromine binding site 3 out of 4 in the HSP90 Complexed with A56322


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of HSP90 Complexed with A56322 within 5.0Å range: probe atom residue distance (Å) B Occ C:Br256 b:57.9 occ:1.00 BR1 C:A56256 0.0 57.9 1.0 C8 C:A56256 1.9 42.2 1.0 C7 C:A56256 2.8 38.2 1.0 C9 C:A56256 2.9 39.5 1.0 C12 C:A56256 3.3 38.6 1.0 N13 C:A56256 3.3 40.2 1.0 CD1 C:PHE138 3.7 16.5 1.0 CE1 C:PHE138 3.8 13.3 1.0 CG1 C:VAL150 3.9 18.5 1.0 CE C:MET98 4.1 28.6 1.0 CG2 C:VAL186 4.1 27.9 1.0 C3 C:A56256 4.1 33.5 1.0 CG2 C:VAL150 4.2 17.8 1.0 C10 C:A56256 4.2 35.6 1.0 C14 C:A56256 4.4 41.4 1.0 N17 C:A56256 4.4 39.3 1.0 CG2 C:THR184 4.4 31.3 1.0 CG C:PHE138 4.6 17.2 1.0 CZ C:PHE138 4.6 14.4 1.0 CB C:VAL150 4.7 20.5 1.0 C4 C:A56256 4.7 33.7 1.0 CD2 C:LEU107 4.8 12.5 1.0 N19 C:A56256 4.9 41.7 1.0

Bromine binding site 4 out of 4 in the HSP90 Complexed with A56322


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of HSP90 Complexed with A56322 within 5.0Å range: probe atom residue distance (Å) B Occ D:Br256 b:53.2 occ:1.00 BR1 D:A56256 0.0 53.2 1.0 C8 D:A56256 1.9 40.1 1.0 C7 D:A56256 2.8 37.9 1.0 C9 D:A56256 2.9 37.7 1.0 N13 D:A56256 3.2 37.4 1.0 C12 D:A56256 3.2 37.3 1.0 CD1 D:PHE138 3.8 11.3 1.0 CE1 D:PHE138 3.9 9.0 1.0 CG1 D:VAL150 4.0 14.4 1.0 CE D:MET98 4.0 29.9 1.0 C3 D:A56256 4.2 31.9 1.0 C10 D:A56256 4.2 35.4 1.0 CG2 D:VAL150 4.2 19.6 1.0 CG2 D:VAL186 4.2 23.5 1.0 C14 D:A56256 4.3 38.6 1.0 N17 D:A56256 4.3 37.2 1.0 CG2 D:THR184 4.4 33.7 1.0 CG D:PHE138 4.6 10.6 1.0 C4 D:A56256 4.7 31.1 1.0 CZ D:PHE138 4.7 10.9 1.0 CD2 D:LEU107 4.8 12.4 1.0 CB D:VAL150 4.8 18.9 1.0 N19 D:A56256 4.8 37.7 1.0 SD D:MET98 4.9 33.1 1.0

J.R.Huth, C.Park, A.M.Petros, A.R.Kunzer, M.D.Wendt, X.Wang, C.L.Lynch, J.C.Mack, K.M.Swift, R.A.Judge, J.Chen, P.L.Richardson, S.Jin, S.K.Tahir, E.D.Matayoshi, S.A.Dorwin, U.S.Ladror, J.M.Severin, K.A.Walter, D.M.Bartley, S.W.Fesik, S.W.Elmore, P.J.Hajduk. Discovery and Design of Novel HSP90 Inhibitors Using Multiple Fragment-Based Design Strategies. Chem.Biol.Drug Des. V. 70 1 2007.
ISSN: ISSN 1747-0277
PubMed: 17630989
DOI: 10.1111/J.1747-0285.2007.00535.X