Fluorine in PDB 6hhr: HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione

The structure of HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione, PDB code: 6hhr was solved by D.Musil, M.Lehman, H.-M.Eggenweiler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.66 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.830, 89.410, 99.330, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.7

The binding sites of Fluorine atom in the HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione (pdb code 6hhr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione, PDB code: 6hhr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:40.8 occ:0.50 F19 A:G5E301 0.0 40.8 0.5 C13 A:G5E301 1.4 39.2 0.5 C17 A:G5E301 1.5 35.1 0.5 C12 A:G5E301 2.2 33.1 0.5 C12 A:G5E301 2.4 36.2 0.5 C14 A:G5E301 2.4 38.6 0.5 N11 A:G5E301 2.5 31.7 0.5 C16 A:G5E301 2.7 34.8 0.5 N11 A:G5E301 2.7 34.3 0.5 O A:LEU107 2.8 37.2 0.5 C10 A:G5E301 2.9 32.5 0.5 O A:LEU107 2.9 37.5 0.5 S18 A:G5E301 3.1 35.0 0.5 C10 A:G5E301 3.2 34.5 0.5 CA A:GLY108 3.2 36.5 1.0 O A:HOH444 3.4 58.4 1.0 S18 A:G5E301 3.4 38.6 0.5 C13 A:G5E301 3.4 32.4 0.5 C A:LEU107 3.5 38.0 0.5 C A:LEU107 3.5 38.4 0.5 C7 A:G5E301 3.5 30.7 0.5 O A:GLY108 3.6 43.7 1.0 C7 A:G5E301 3.6 32.8 0.5 C17 A:G5E301 3.6 35.8 0.5 C15 A:G5E301 3.7 37.7 0.5 N A:GLY108 3.7 35.7 1.0 C A:GLY108 3.7 42.9 1.0 SD A:MET98 3.7 35.7 1.0 C15 A:G5E301 3.8 34.0 0.5 N9 A:G5E301 3.9 30.4 0.5 C5 A:G5E301 4.0 30.4 0.5 C5 A:G5E301 4.0 28.3 0.5 CG A:MET98 4.1 33.0 1.0 C14 A:G5E301 4.1 32.9 0.5 N9 A:G5E301 4.1 32.3 0.5 C16 A:G5E301 4.1 36.3 0.5 N8 A:G5E301 4.2 30.9 0.5 C4 A:G5E301 4.3 29.1 0.5 C4 A:G5E301 4.3 31.2 0.5 N8 A:G5E301 4.4 32.7 0.5 F19 A:G5E301 4.4 32.7 0.5 O A:HOH496 4.5 34.2 1.0 N A:THR109 4.7 37.7 1.0 CA A:LEU107 4.8 34.1 0.5 CA A:LEU107 4.8 33.1 0.5

Fluorine binding site 2 out of 2 in the HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of HSP90 in Complex with 5-(2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2, 4-Dihydro-[1,2,4]Triazole-3-Thione within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.7 occ:0.50 F19 A:G5E301 0.0 32.7 0.5 C13 A:G5E301 1.3 32.4 0.5 C17 A:G5E301 1.4 35.8 0.5 C12 A:G5E301 2.2 36.2 0.5 C12 A:G5E301 2.4 33.1 0.5 C14 A:G5E301 2.4 32.9 0.5 C16 A:G5E301 2.4 36.3 0.5 N11 A:G5E301 2.6 34.3 0.5 N11 A:G5E301 2.7 31.7 0.5 O A:ASN51 2.8 30.3 1.0 N A:ALA55 3.0 29.0 1.0 C10 A:G5E301 3.2 34.5 0.5 C10 A:G5E301 3.3 32.5 0.5 CB A:ALA55 3.3 27.2 1.0 CA A:ALA55 3.4 28.0 1.0 C13 A:G5E301 3.4 39.2 0.5 C7 A:G5E301 3.4 30.7 0.5 C7 A:G5E301 3.4 32.8 0.5 C15 A:G5E301 3.6 37.7 0.5 C A:ASP54 3.6 33.0 1.0 CB A:ASP54 3.6 30.0 1.0 C17 A:G5E301 3.6 35.1 0.5 S18 A:G5E301 3.6 38.6 0.5 C15 A:G5E301 3.6 34.0 0.5 C A:ASN51 3.9 31.5 1.0 C4 A:G5E301 3.9 29.1 0.5 C14 A:G5E301 3.9 38.6 0.5 S18 A:G5E301 3.9 35.0 0.5 C4 A:G5E301 3.9 31.2 0.5 N9 A:G5E301 4.1 32.3 0.5 C16 A:G5E301 4.1 34.8 0.5 CA A:ASP54 4.1 28.6 1.0 N9 A:G5E301 4.1 30.4 0.5 N8 A:G5E301 4.2 30.9 0.5 N8 A:G5E301 4.2 32.7 0.5 CA A:ASN51 4.3 29.8 1.0 O A:ASP54 4.3 32.8 1.0 C3 A:G5E301 4.4 28.9 0.5 F19 A:G5E301 4.4 40.8 0.5 C3 A:G5E301 4.4 31.0 0.5 O20 A:G5E301 4.5 28.5 0.5 C5 A:G5E301 4.5 30.4 0.5 C5 A:G5E301 4.5 28.3 0.5 NZ A:LYS58 4.5 80.1 1.0 O20 A:G5E301 4.6 30.4 0.5 N A:ASP54 4.7 28.0 1.0 CB A:ASN51 4.7 29.1 1.0 CD A:LYS58 4.9 55.2 1.0 CG A:ASP54 4.9 38.4 1.0 C A:ALA55 4.9 30.6 1.0 N A:SER52 5.0 26.4 1.0

D.A.Schuetz, M.Bernetti, M.Bertazzo, D.Musil, H.M.Eggenweiler, M.Recanatini, M.Masetti, G.F.Ecker, A.Cavalli. Predicting Residence Time and Drug Unbinding Pathway Through Scaled Molecular Dynamics. J.Chem.Inf.Model. V. 59 535 2019.
ISSN: ESSN 1549-960X
PubMed: 30500211
DOI: 10.1021/ACS.JCIM.8B00614