Bromine 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:

Fluorine

(F)

2 atoms

The binding sites of Bromine 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 Bromine atom.
In total 2 binding sites of Bromine 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 Bromine binding site number: 1; 2;

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:9.9 occ:0.10 BR A:6DL301 0.0 9.9 0.1 BR A:6DL301 0.6 14.4 0.2 C6 A:6DL301 1.9 12.0 0.3 C6 A:6DL301 1.9 15.0 0.7 C1 A:6DL301 2.6 12.8 0.7 O7 A:6DL301 2.7 13.8 0.7 C1 A:6DL301 2.8 15.0 0.3 C5 A:6DL301 2.8 13.2 0.3 O7 A:6DL301 2.9 16.0 0.3 C5 A:6DL301 3.0 16.1 0.7 CD1 A:PHE138 3.1 16.6 1.0 O A:HOH538 3.3 27.3 1.0 CG A:PHE138 3.6 14.7 1.0 CE1 A:PHE138 3.8 17.8 1.0 ND2 A:ASN51 3.8 18.9 1.0 CB A:PHE138 3.8 14.9 1.0 C2 A:6DL301 3.9 13.3 0.7 CD2 A:LEU107 4.1 27.2 1.0 C4 A:6DL301 4.1 11.5 0.3 C2 A:6DL301 4.1 13.8 0.3 C4 A:6DL301 4.2 14.7 0.7 CB A:LEU107 4.3 17.1 1.0 C3 A:6DL301 4.6 13.6 0.7 CE A:MET98 4.6 17.0 1.0 C3 A:6DL301 4.6 13.3 0.3 CD2 A:PHE138 4.6 15.0 1.0 CG2 A:VAL186 4.6 15.3 1.0 CZ A:PHE138 4.8 16.2 1.0 CG A:ASN51 4.8 18.7 1.0 CG A:LEU107 4.8 20.6 1.0 CB A:ASN51 4.8 14.0 1.0 CA A:PHE138 4.9 14.1 1.0 CD2 A:LEU48 4.9 16.3 1.0 O A:LEU107 4.9 15.3 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br301 b:14.4 occ:0.25 BR A:6DL301 0.0 14.4 0.2 BR A:6DL301 0.6 9.9 0.1 C6 A:6DL301 1.9 15.0 0.7 C6 A:6DL301 1.9 12.0 0.3 C5 A:6DL301 2.7 13.2 0.3 C5 A:6DL301 2.8 16.1 0.7 O A:HOH538 2.8 27.3 1.0 C1 A:6DL301 2.8 12.8 0.7 O7 A:6DL301 3.1 13.8 0.7 C1 A:6DL301 3.1 15.0 0.3 O7 A:6DL301 3.3 16.0 0.3 CD1 A:PHE138 3.4 16.6 1.0 ND2 A:ASN51 3.6 18.9 1.0 CG A:PHE138 3.7 14.7 1.0 CB A:PHE138 3.8 14.9 1.0 CB A:LEU107 3.9 17.1 1.0 C4 A:6DL301 4.0 11.5 0.3 C4 A:6DL301 4.1 14.7 0.7 CD2 A:LEU107 4.1 27.2 1.0 C2 A:6DL301 4.1 13.3 0.7 CE1 A:PHE138 4.1 17.8 1.0 C2 A:6DL301 4.3 13.8 0.3 O A:LEU107 4.4 15.3 1.0 CE A:MET98 4.5 17.0 1.0 C3 A:6DL301 4.6 13.6 0.7 CG A:LEU107 4.6 20.6 1.0 CG A:ASN51 4.6 18.7 1.0 C3 A:6DL301 4.7 13.3 0.3 CD2 A:PHE138 4.7 15.0 1.0 C19 A:6DL301 4.7 17.3 0.7 CB A:ASN51 4.8 14.0 1.0 SD A:MET98 4.9 16.2 1.0 CA A:PHE138 4.9 14.1 1.0 C18 A:6DL301 5.0 19.7 0.7

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