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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

Protein crystallography data

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

Fluorine Binding Sites:

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 6hhr

Go back to Fluorine Binding Sites List in 6hhr
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 6hhr

Go back to Fluorine Binding Sites List in 6hhr
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

Reference:

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
Page generated: Thu Aug 1 21:09:31 2024

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