Fluorine in PDB 4nh8: Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity

The structure of Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity, PDB code: 4nh8 was solved by J.T.Ernst, H.J.Zuccola, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.42 / 1.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.870, 90.840, 99.040, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 18.7

The binding sites of Fluorine atom in the Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity (pdb code 4nh8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity, PDB code: 4nh8:

Fluorine binding site 1 out of 1 in the Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.1 occ:1.00 F29 A:2LC301 0.0 15.1 1.0 C28 A:2LC301 1.4 15.2 1.0 C30 A:2LC301 2.3 13.8 1.0 C24 A:2LC301 2.4 14.0 1.0 O27 A:2LC301 2.7 16.3 1.0 C25 A:2LC301 2.8 14.7 1.0 O A:HOH409 3.0 21.2 1.0 CG2 A:VAL186 3.3 16.0 1.0 CG2 A:THR184 3.5 14.2 1.0 O A:HOH404 3.6 17.1 1.0 C14 A:2LC301 3.6 14.2 1.0 C16 A:2LC301 3.6 14.6 1.0 CE A:MET98 3.8 14.6 1.0 N26 A:2LC301 4.0 11.9 1.0 C15 A:2LC301 4.1 13.8 1.0 O A:HOH402 4.3 14.6 1.0 CB A:THR184 4.4 16.1 1.0 CD1 A:PHE138 4.6 15.0 1.0 CG1 A:VAL150 4.6 16.7 1.0 CB A:VAL186 4.8 15.9 1.0 N4 A:2LC301 4.8 15.2 1.0 N17 A:2LC301 4.8 16.0 1.0 CE1 A:PHE138 4.8 15.2 1.0 SD A:MET98 4.9 16.3 1.0 OG1 A:THR184 4.9 13.9 1.0 C13 A:2LC301 4.9 14.3 1.0 CB A:ASN51 4.9 13.9 1.0

J.T.Ernst, M.Liu, H.Zuccola, T.Neubert, K.Beaumont, A.Turnbull, A.Kallel, B.Vought, D.Stamos. Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha / Beta and Isoform Selectivity-Implications For the Structure-Based Design of HSP90 Alpha / Beta Selective Inhibitors For Treating Neurodegenerative Diseases. Bioorg.Med.Chem.Lett. V. 24 204 2014.
ISSN: ISSN 0960-894X
PubMed: 24332488
DOI: 10.1016/J.BMCL.2013.11.036