Fluorine in PDB 5j2x: Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One

The structure of Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One, PDB code: 5j2x was solved by M.Amaral, P.Matias, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.59 / 1.22
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.359, 89.188, 99.864, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 20.6

The structure of Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One (pdb code 5j2x). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One, PDB code: 5j2x:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:13.7 occ:0.30 F21 A:6DL301 0.0 13.7 0.3 C15 A:6DL301 1.3 11.3 0.3 C19 A:6DL301 1.8 17.3 0.7 C14 A:6DL301 2.2 15.8 0.7 C16 A:6DL301 2.3 12.4 0.3 C14 A:6DL301 2.4 12.0 0.3 N13 A:6DL301 2.5 14.7 0.7 C12 A:6DL301 2.8 15.2 0.7 N13 A:6DL301 2.8 12.2 0.3 O20 A:6DL301 2.8 15.7 0.7 C18 A:6DL301 2.9 19.7 0.7 O20 A:6DL301 3.1 12.9 0.3 C12 A:6DL301 3.1 13.4 0.3 O A:LEU107 3.3 15.3 1.0 CA A:GLY108 3.4 15.6 1.0 C15 A:6DL301 3.4 17.1 0.7 C9 A:6DL301 3.5 14.3 0.7 C17 A:6DL301 3.6 12.2 0.3 C19 A:6DL301 3.7 10.0 0.3 O A:HOH485 3.7 22.0 1.0 O A:GLY108 3.8 18.1 1.0 SD A:MET98 3.8 16.2 1.0 N11 A:6DL301 3.8 13.7 0.7 C9 A:6DL301 3.8 11.6 0.3 C17 A:6DL301 3.9 19.5 0.7 C A:GLY108 3.9 16.9 1.0 C A:LEU107 3.9 16.0 1.0 CG A:MET98 3.9 15.6 1.0 N A:GLY108 4.0 15.0 1.0 NZ A:LYS58 4.1 19.7 1.0 C16 A:6DL301 4.1 17.9 0.7 N11 A:6DL301 4.1 10.9 0.3 C5 A:6DL301 4.1 16.1 0.7 C18 A:6DL301 4.1 11.9 0.3 N10 A:6DL301 4.2 14.3 0.7 F21 A:6DL301 4.3 20.1 0.7 C4 A:6DL301 4.3 14.7 0.7 C5 A:6DL301 4.5 13.2 0.3 N10 A:6DL301 4.5 11.9 0.3 O A:HOH556 4.6 36.3 1.0 O A:HOH595 4.6 27.4 1.0 C4 A:6DL301 4.7 11.5 0.3 O A:HOH538 4.9 27.3 1.0 O A:HOH526 5.0 27.8 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of HSP90-Alpha N-Domain in Complex with 5-(5-Bromo- 2,4-Dihydroxy-Phenyl)-4-(2-Fluoro-Phenyl)-2,4-Dihydro-[1,2,4]Triazol- 3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:20.1 occ:0.70 F21 A:6DL301 0.0 20.1 0.7 C15 A:6DL301 1.4 17.1 0.7 C19 A:6DL301 1.8 10.0 0.3 C14 A:6DL301 2.3 12.0 0.3 C14 A:6DL301 2.3 15.8 0.7 C16 A:6DL301 2.4 17.9 0.7 N13 A:6DL301 2.6 12.2 0.3 C18 A:6DL301 2.7 11.9 0.3 N13 A:6DL301 2.7 14.7 0.7 N A:ALA55 2.9 14.5 1.0 C12 A:6DL301 3.0 13.4 0.3 O20 A:6DL301 3.1 12.9 0.3 O A:ASN51 3.2 13.2 1.0 C12 A:6DL301 3.2 15.2 0.7 CA A:ALA55 3.3 14.3 1.0 CB A:ALA55 3.3 15.1 1.0 C15 A:6DL301 3.3 11.3 0.3 O20 A:6DL301 3.4 15.7 0.7 C A:ASP54 3.5 16.2 1.0 CB A:ASP54 3.5 15.1 1.0 C9 A:6DL301 3.6 11.6 0.3 C9 A:6DL301 3.6 14.3 0.7 C19 A:6DL301 3.6 17.3 0.7 C17 A:6DL301 3.6 19.5 0.7 C17 A:6DL301 3.6 12.2 0.3 CE A:LYS58 3.7 17.9 1.0 NZ A:LYS58 3.8 19.7 1.0 C16 A:6DL301 3.9 12.4 0.3 N11 A:6DL301 4.0 10.9 0.3 CA A:ASP54 4.1 13.6 1.0 O A:ASP54 4.1 13.9 1.0 N11 A:6DL301 4.1 13.7 0.7 C18 A:6DL301 4.1 19.7 0.7 C4 A:6DL301 4.2 14.7 0.7 C A:ASN51 4.2 15.4 1.0 C4 A:6DL301 4.3 11.5 0.3 N10 A:6DL301 4.3 11.9 0.3 CD A:LYS58 4.3 16.9 1.0 N10 A:6DL301 4.3 14.3 0.7 F21 A:6DL301 4.3 13.7 0.3 O8 A:6DL301 4.6 17.1 0.3 C3 A:6DL301 4.6 13.6 0.7 O A:HOH551 4.6 18.7 1.0 CA A:ASN51 4.7 14.2 1.0 C3 A:6DL301 4.7 13.3 0.3 O8 A:6DL301 4.7 11.3 0.7 N A:ASP54 4.7 13.3 1.0 C A:ALA55 4.8 14.7 1.0 C5 A:6DL301 4.8 16.1 0.7 CG A:ASP54 4.8 17.6 1.0 O A:HOH509 5.0 24.6 1.0 C5 A:6DL301 5.0 13.2 0.3

M.Amaral, D.B.Kokh, J.Bomke, A.Wegener, H.P.Buchstaller, H.M.Eggenweiler, P.Matias, C.Sirrenberg, R.C.Wade, M.Frech. Protein Conformational Flexibility Modulates Kinetics and Thermodynamics of Drug Binding. Nat Commun V. 8 2276 2017.
ISSN: ESSN 2041-1723
PubMed: 29273709
DOI: 10.1038/S41467-017-02258-W