Fluorine in PDB 4nh7: 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: 4nh7 was solved by H.J.Zuccola, J.Ernst, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	64.49 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	114.980, 88.040, 71.070, 90.00, 124.53, 90.00
R / Rfree (%)	20.6 / 24.3

The binding sites of Fluorine atom in the Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity (pdb code 4nh7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Correlation Between Chemotype-Dependent Binding Conformations of HSP90 Alpha/Beta and Isoform Selectivity, PDB code: 4nh7:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 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:18.5 occ:1.00 F1 A:HIE301 0.0 18.5 1.0 C23 A:HIE301 1.3 16.1 1.0 F2 A:HIE301 2.1 15.7 1.0 F3 A:HIE301 2.1 15.6 1.0 C14 A:HIE301 2.3 15.6 1.0 N4 A:HIE301 2.6 14.6 1.0 O A:GLY135 3.0 17.4 1.0 O A:HOH450 3.0 14.6 1.0 O A:HOH416 3.3 12.8 1.0 O A:HOH407 3.5 17.3 1.0 C1 A:GOL304 3.7 34.4 1.0 C15 A:HIE301 3.7 14.8 1.0 N3 A:HIE301 4.0 16.2 1.0 C2 A:GOL304 4.2 34.3 1.0 C A:GLY135 4.2 19.5 1.0 CB A:ALA111 4.4 18.3 1.0 CA A:VAL136 4.5 15.2 1.0 C16 A:HIE301 4.5 15.3 1.0 O1 A:HIE301 4.6 15.1 1.0 C20 A:HIE301 4.7 15.6 1.0 CG1 A:VAL136 4.7 19.0 1.0 O A:LEU107 4.7 20.1 1.0 O2 A:GOL304 4.8 35.1 1.0 N A:VAL136 4.8 15.8 1.0 O1 A:GOL304 4.9 35.1 1.0 CB A:LEU107 5.0 16.1 1.0

Fluorine binding site 2 out of 6 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 2 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:15.7 occ:1.00 F2 A:HIE301 0.0 15.7 1.0 C23 A:HIE301 1.3 16.1 1.0 F3 A:HIE301 2.1 15.6 1.0 F1 A:HIE301 2.1 18.5 1.0 C14 A:HIE301 2.3 15.6 1.0 C15 A:HIE301 3.1 14.8 1.0 O1 A:HIE301 3.2 15.1 1.0 N4 A:HIE301 3.3 14.6 1.0 C20 A:HIE301 3.6 15.6 1.0 CE2 A:TYR139 3.6 13.1 1.0 O A:HOH416 3.7 12.8 1.0 CG1 A:VAL136 3.8 19.0 1.0 CA A:VAL136 3.9 15.2 1.0 O A:GLY135 3.9 17.4 1.0 CB A:ALA111 4.0 18.3 1.0 CD2 A:TYR139 4.0 12.7 1.0 CB A:VAL136 4.1 19.1 1.0 C16 A:HIE301 4.3 15.3 1.0 N3 A:HIE301 4.3 16.2 1.0 O A:HOH450 4.4 14.6 1.0 CB A:PHE138 4.6 14.0 1.0 C A:VAL136 4.6 19.3 1.0 CZ A:TYR139 4.7 16.8 1.0 C A:GLY135 4.7 19.5 1.0 N A:VAL136 4.8 15.8 1.0 O A:VAL136 4.9 17.8 1.0 OH A:TYR139 5.0 20.4 1.0 O A:HOH407 5.0 17.3 1.0

Fluorine binding site 3 out of 6 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 3 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:15.6 occ:1.00 F3 A:HIE301 0.0 15.6 1.0 C23 A:HIE301 1.3 16.1 1.0 F2 A:HIE301 2.1 15.7 1.0 F1 A:HIE301 2.1 18.5 1.0 C14 A:HIE301 2.3 15.6 1.0 O1 A:HIE301 3.0 15.1 1.0 C15 A:HIE301 3.1 14.8 1.0 O A:LEU107 3.3 20.1 1.0 N4 A:HIE301 3.4 14.6 1.0 C20 A:HIE301 3.4 15.6 1.0 CB A:ALA111 3.5 18.3 1.0 O A:HOH407 3.5 17.3 1.0 C A:LEU107 3.5 20.4 1.0 CB A:LEU107 3.7 16.1 1.0 O A:HOH450 4.1 14.6 1.0 N A:GLY108 4.1 16.9 1.0 CA A:LEU107 4.1 16.2 1.0 C16 A:HIE301 4.2 15.3 1.0 N3 A:HIE301 4.4 16.2 1.0 CA A:GLY108 4.5 16.4 1.0 CA A:ALA111 4.8 17.5 1.0 CE2 A:TYR139 4.8 13.1 1.0 O A:GLY135 4.8 17.4 1.0 C19 A:HIE301 4.9 13.8 1.0 CG A:LEU107 4.9 20.2 1.0 N A:ALA111 5.0 17.4 1.0

Fluorine binding site 4 out of 6 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 4 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 B:F301 b:17.5 occ:1.00 F1 B:HIE301 0.0 17.5 1.0 C23 B:HIE301 1.3 18.6 1.0 F2 B:HIE301 2.1 17.0 1.0 F3 B:HIE301 2.1 21.4 1.0 C14 B:HIE301 2.4 17.7 1.0 N4 B:HIE301 2.7 16.7 1.0 O B:HOH402 3.0 18.5 1.0 O B:GLY135 3.0 19.4 1.0 O B:HOH401 3.3 14.9 1.0 O A:HOH418 3.5 15.7 1.0 O2 B:GOL303 3.6 49.8 1.0 C15 B:HIE301 3.7 17.0 1.0 N3 B:HIE301 4.0 18.3 1.0 C B:GLY135 4.2 20.1 1.0 CB B:ALA111 4.3 18.4 1.0 C2 B:GOL303 4.4 49.8 1.0 CA B:VAL136 4.5 14.8 1.0 C16 B:HIE301 4.5 19.1 1.0 O1 B:HIE301 4.6 17.4 1.0 C20 B:HIE301 4.7 16.1 1.0 CG1 B:VAL136 4.7 17.9 1.0 O B:LEU107 4.8 18.5 1.0 N B:VAL136 4.9 16.2 1.0 CB B:LEU107 5.0 17.0 1.0

Fluorine binding site 5 out of 6 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 5 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 B:F301 b:17.0 occ:1.00 F2 B:HIE301 0.0 17.0 1.0 C23 B:HIE301 1.3 18.6 1.0 F3 B:HIE301 2.1 21.4 1.0 F1 B:HIE301 2.1 17.5 1.0 C14 B:HIE301 2.3 17.7 1.0 C15 B:HIE301 3.1 17.0 1.0 N4 B:HIE301 3.3 16.7 1.0 O1 B:HIE301 3.3 17.4 1.0 CE2 B:TYR139 3.5 15.2 1.0 C20 B:HIE301 3.6 16.1 1.0 O B:HOH401 3.7 14.9 1.0 CG1 B:VAL136 3.9 17.9 1.0 O B:GLY135 3.9 19.4 1.0 CA B:VAL136 3.9 14.8 1.0 CD2 B:TYR139 4.0 14.9 1.0 CB B:ALA111 4.0 18.4 1.0 CB B:VAL136 4.2 18.4 1.0 C16 B:HIE301 4.3 19.1 1.0 N3 B:HIE301 4.3 18.3 1.0 O B:HOH402 4.4 18.5 1.0 CB B:PHE138 4.5 13.7 1.0 CZ B:TYR139 4.6 19.7 1.0 C B:VAL136 4.6 18.6 1.0 O B:VAL136 4.8 18.4 1.0 C B:GLY135 4.8 20.1 1.0 N B:VAL136 4.9 16.2 1.0 OH B:TYR139 4.9 20.2 1.0 O A:HOH418 5.0 15.7 1.0 C19 B:HIE301 5.0 15.4 1.0

Fluorine binding site 6 out of 6 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 6 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 B:F301 b:21.4 occ:1.00 F3 B:HIE301 0.0 21.4 1.0 C23 B:HIE301 1.3 18.6 1.0 F2 B:HIE301 2.1 17.0 1.0 F1 B:HIE301 2.1 17.5 1.0 C14 B:HIE301 2.3 17.7 1.0 O1 B:HIE301 3.0 17.4 1.0 C15 B:HIE301 3.0 17.0 1.0 O B:LEU107 3.3 18.5 1.0 N4 B:HIE301 3.4 16.7 1.0 C20 B:HIE301 3.4 16.1 1.0 CB B:ALA111 3.4 18.4 1.0 O A:HOH418 3.5 15.7 1.0 C B:LEU107 3.5 20.2 1.0 CB B:LEU107 3.7 17.0 1.0 O B:HOH402 4.0 18.5 1.0 N B:GLY108 4.1 18.7 1.0 CA B:LEU107 4.1 17.2 1.0 C16 B:HIE301 4.3 19.1 1.0 N3 B:HIE301 4.4 18.3 1.0 CA B:GLY108 4.6 18.2 1.0 CA B:ALA111 4.8 17.7 1.0 CE2 B:TYR139 4.8 15.2 1.0 O B:GLY135 4.8 19.4 1.0 CG B:LEU107 4.9 21.5 1.0 C19 B:HIE301 4.9 15.4 1.0 N B:ALA111 5.0 16.7 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