Atomistry » Fluorine » PDB 5tw3-5ug8 » 5ucj
Atomistry »
  Fluorine »
    PDB 5tw3-5ug8 »
      5ucj »

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

Protein crystallography data

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

Fluorine Binding Sites:

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 5ucj

Go back to Fluorine Binding Sites List in 5ucj
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 5ucj

Go back to Fluorine Binding Sites List in 5ucj
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 5ucj

Go back to Fluorine Binding Sites List in 5ucj
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 5ucj

Go back to Fluorine Binding Sites List in 5ucj
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

Reference:

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
Page generated: Tue Jul 15 08:12:08 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy