Fluorine in PDB 2h55: Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8

The structure of Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8, PDB code: 2h55 was solved by R.M.Immormino, D.T.Gewirth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.00 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.735, 91.035, 98.534, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 21.3

The structure of Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8 also contains other interesting chemical elements:

Iodine

(I)

1 atom

The binding sites of Fluorine atom in the Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8 (pdb code 2h55). 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 Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8, PDB code: 2h55:

Fluorine binding site 1 out of 1 in the Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human HSP90-Alpha Bound to the Potent Water Soluble Inhibitor Pu-DZ8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:24.5 occ:1.00 F2 A:DZ81001 0.0 24.5 1.0 C2 A:DZ81001 1.3 22.6 1.0 N3 A:DZ81001 2.3 21.6 1.0 N1 A:DZ81001 2.3 22.3 1.0 O A:HOH1003 3.1 22.8 1.0 N A:GLY97 3.2 24.7 1.0 O A:GLY97 3.2 25.3 1.0 C A:GLY97 3.4 25.1 1.0 CG2 A:ILE96 3.4 25.8 1.0 CB A:ALA55 3.5 19.9 1.0 CA A:GLY97 3.5 23.4 1.0 C4 A:DZ81001 3.5 21.3 1.0 C6 A:DZ81001 3.6 21.6 1.0 O A:HOH1034 3.7 25.7 1.0 CG A:MET98 4.0 24.9 1.0 C5 A:DZ81001 4.1 22.2 1.0 C A:ILE96 4.1 24.6 1.0 N A:MET98 4.2 24.1 1.0 OG1 A:THR184 4.2 21.0 1.0 O A:HOH1018 4.3 23.5 1.0 N A:ILE96 4.5 24.1 1.0 C96 A:DZ81001 4.5 29.9 1.0 CA A:ALA55 4.5 20.8 1.0 CA A:ILE96 4.6 24.9 1.0 CB A:ILE96 4.6 25.8 1.0 N6 A:DZ81001 4.6 20.6 1.0 N9 A:DZ81001 4.7 22.6 1.0 CA A:MET98 4.8 25.0 1.0 CE A:MET98 4.9 23.0 1.0 SD A:MET98 4.9 25.6 1.0 O A:HOH1008 5.0 25.6 1.0 CB A:MET98 5.0 24.4 1.0

R.M.Immormino, Y.Kang, G.Chiosis, D.T.Gewirth. Structural and Quantum Chemical Studies of 8-Aryl-Sulfanyl Adenine Class HSP90 Inhibitors. J.Med.Chem. V. 49 4953 2006.
ISSN: ISSN 0022-2623
PubMed: 16884307
DOI: 10.1021/JM060297X