Fluorine in PDB 7ur3: HSP90 Alpha Inhibitor

All present enzymatic activity of HSP90 Alpha Inhibitor:
3.6.4.10;

The structure of HSP90 Alpha Inhibitor, PDB code: 7ur3 was solved by J.Deng, S.Peng, M.Balch, R.Matts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.64 / 1.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	71.348, 89.499, 88.392, 90, 90, 90
R / Rfree (%)	17.4 / 18.9

The binding sites of Fluorine atom in the HSP90 Alpha Inhibitor (pdb code 7ur3). 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 HSP90 Alpha Inhibitor, PDB code: 7ur3:

Fluorine binding site 1 out of 1 in the HSP90 Alpha Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90 Alpha Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:49.1 occ:1.00 F01 A:OJ3301 0.0 49.1 1.0 C14 A:OJ3301 1.4 32.2 1.0 C13 A:OJ3301 2.3 24.5 1.0 C15 A:OJ3301 2.3 23.1 1.0 CD A:LYS58 3.2 46.2 1.0 O A:HOH458 3.4 32.6 1.0 C12 A:OJ3301 3.5 24.5 1.0 CG A:LYS58 3.5 35.0 1.0 CB A:LYS58 3.6 28.3 1.0 SD A:MET130 3.7 65.4 1.0 CE A:LYS58 3.7 56.0 1.0 C10 A:OJ3301 3.8 23.4 1.0 NZ A:LYS58 3.9 60.4 1.0 O A:ASP54 4.1 23.4 1.0 C09 A:OJ3301 4.2 21.2 1.0 O A:HOH595 4.3 43.0 1.0 CE A:MET130 4.6 47.3 1.0 C A:ASP54 4.8 22.1 1.0 CA A:LYS58 4.8 32.0 1.0

S.J.Mishra, T.S.Reynolds, T.Merfeld, M.Balch, S.Peng, J.Deng, R.Matts, B.S.J.Blagg. Structure-Activity Relationship Study of Tertiary Alcohol HSP90 Alpha-Selective Inhibitors with Novel Binding Mode. Acs Med.Chem.Lett. V. 13 1870 2022.
ISSN: ISSN 1948-5875
PubMed: 36518703
DOI: 10.1021/ACSMEDCHEMLETT.2C00327