Fluorine in PDB 5ucj: HSP90B N-Terminal Domain with Inhibitors

The structure of HSP90B N-Terminal Domain with Inhibitors, PDB code: 5ucj was solved by S.Peng, M.Balch, R.Matts, J.Deng, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.38 / 1.69
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	129.464, 129.464, 106.357, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 19.7

The binding sites of Fluorine atom in the HSP90B N-Terminal Domain with Inhibitors (pdb code 5ucj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the HSP90B N-Terminal Domain with Inhibitors, PDB code: 5ucj:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the HSP90B N-Terminal Domain with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90B N-Terminal Domain with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:45.7 occ:1.00 F23 A:KU3301 0.0 45.7 1.0 C22 A:KU3301 1.4 40.1 1.0 C21 A:KU3301 2.4 35.5 1.0 C24 A:KU3301 2.4 40.6 1.0 CD A:LYS53 3.3 52.3 1.0 CG A:LYS53 3.5 40.6 1.0 C19 A:KU3301 3.6 30.4 1.0 C25 A:KU3301 3.7 36.0 1.0 CB A:LYS53 3.7 36.0 1.0 CE A:LYS53 3.7 59.6 1.0 O A:HOH585 4.1 36.8 1.0 O A:HOH499 4.1 39.4 1.0 C18 A:KU3301 4.1 31.0 1.0 O A:ASP49 4.6 35.6 1.0

Fluorine binding site 2 out of 4 in the HSP90B N-Terminal Domain with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HSP90B N-Terminal Domain with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:62.2 occ:1.00 F23 B:KU3301 0.0 62.2 1.0 C22 B:KU3301 1.4 45.8 1.0 C21 B:KU3301 2.4 42.2 1.0 C24 B:KU3301 2.4 43.9 1.0 CD B:LYS53 3.1 59.7 1.0 CG B:LYS53 3.5 53.4 1.0 CB B:LYS53 3.5 46.8 1.0 C25 B:KU3301 3.6 39.1 1.0 C19 B:KU3301 3.6 37.2 1.0 O B:HOH508 3.8 49.4 1.0 O B:HOH570 4.1 48.4 1.0 C18 B:KU3301 4.1 34.6 1.0 CE B:LYS53 4.1 68.1 1.0 NZ B:LYS53 4.3 74.8 1.0 O B:ASP49 4.4 38.1 1.0 CA B:LYS53 4.8 43.8 1.0

Fluorine binding site 3 out of 4 in the HSP90B N-Terminal Domain with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of HSP90B N-Terminal Domain with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F301 b:49.5 occ:1.00 F23 C:KU3301 0.0 49.5 1.0 C22 C:KU3301 1.4 42.1 1.0 C21 C:KU3301 2.4 34.8 1.0 C24 C:KU3301 2.4 37.8 1.0 CD C:LYS53 3.3 49.9 1.0 CG C:LYS53 3.4 41.5 1.0 CB C:LYS53 3.6 39.6 1.0 CE C:LYS53 3.6 59.1 1.0 C19 C:KU3301 3.6 31.8 1.0 C25 C:KU3301 3.7 32.6 1.0 O C:HOH426 4.0 39.5 1.0 O C:HOH531 4.0 43.0 1.0 C18 C:KU3301 4.1 31.0 1.0 O C:ASP49 4.5 34.0 1.0 CD1 C:ILE91 4.8 47.9 1.0 CA C:LYS53 4.9 37.2 1.0 NZ C:LYS53 5.0 68.4 1.0

Fluorine binding site 4 out of 4 in the HSP90B N-Terminal Domain with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of HSP90B N-Terminal Domain with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:62.1 occ:1.00 F23 D:KU3301 0.0 62.1 1.0 C22 D:KU3301 1.4 47.6 1.0 C21 D:KU3301 2.4 43.6 1.0 C24 D:KU3301 2.4 43.9 1.0 CD D:LYS53 3.1 63.0 1.0 CG D:LYS53 3.3 55.6 1.0 CE D:LYS53 3.6 65.2 1.0 CB D:LYS53 3.6 49.2 1.0 C25 D:KU3301 3.6 40.0 1.0 C19 D:KU3301 3.7 39.4 1.0 O D:HOH446 4.0 44.7 1.0 O D:HOH548 4.1 48.5 1.0 C18 D:KU3301 4.1 38.5 1.0 O D:ASP49 4.5 40.2 1.0 O D:HOH530 4.8 66.9 1.0 CA D:LYS53 4.8 50.5 1.0 NZ D:LYS53 4.9 70.3 1.0

A.Khandelwal, C.N.Kent, M.Balch, S.Peng, S.J.Mishra, J.Deng, V.W.Day, W.Liu, C.Subramanian, M.Cohen, J.M.Holzbeierlein, R.Matts, B.S.J.Blagg. Structure-Guided Design of An HSP90 Beta N-Terminal Isoform-Selective Inhibitor. Nat Commun V. 9 425 2018.
ISSN: ESSN 2041-1723
PubMed: 29382832
DOI: 10.1038/S41467-017-02013-1