Chlorine in PDB 2bsm: Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design

The structure of Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design, PDB code: 2bsm was solved by B.W.Dymock, X.Barril, P.A.Brough, J.E.Cansfield, A.Massey, E.Mcdonald, R.E.Hubbard, A.Surgenor, S.D.Roughley, P.Webb, P.Workman, L.Wright, M.J.Drysdale, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.05
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.398, 88.841, 99.273, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.4

The binding sites of Chlorine atom in the Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design (pdb code 2bsm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design, PDB code: 2bsm:

Chlorine binding site 1 out of 1 in the Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Novel, Potent Small Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1224 b:34.3 occ:1.00 CL25 A:BSM1224 0.0 34.3 1.0 C12 A:BSM1224 1.7 31.1 1.0 C13 A:BSM1224 2.7 31.2 1.0 C11 A:BSM1224 2.7 30.2 1.0 O24 A:BSM1224 2.9 29.5 1.0 ND2 A:ASN51 3.2 33.0 1.0 CD1 A:PHE138 3.3 27.8 1.0 O A:HOH2139 3.5 44.5 1.0 CB A:PHE138 3.7 30.6 1.0 CG A:PHE138 3.8 30.2 1.0 C14 A:BSM1224 4.0 30.7 1.0 C6 A:BSM1224 4.0 29.1 1.0 CE1 A:PHE138 4.2 30.3 1.0 CG A:ASN51 4.3 32.8 1.0 CB A:ASN51 4.4 32.4 1.0 C15 A:BSM1224 4.5 29.8 1.0 CD2 A:LEU48 4.6 27.5 1.0 CA A:PHE138 4.6 31.1 1.0 CB A:LEU107 4.8 39.5 1.0 CG2 A:VAL186 4.9 33.7 1.0 CD2 A:LEU107 4.9 41.1 1.0 CD2 A:PHE138 4.9 29.4 1.0

B.W.Dymock, X.Barril, P.A.Brough, J.E.Cansfield, A.Massey, E.Mcdonald, R.E.Hubbard, A.Surgenor, S.D.Roughley, P.Webb, P.Workman, L.Wright, M.J.Drysdale. Novel, Potent Small-Molecule Inhibitors of the Molecular Chaperone HSP90 Discovered Through Structure-Based Design. J. Med. Chem. V. 48 4212 2005.
ISSN: ISSN 0022-2623
PubMed: 15974572
DOI: 10.1021/JM050355Z