Bromine in PDB 5j8m: Crystal Structure of HSP90-Alpha N-Domain L107A Mutant 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 L107A Mutant 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: 5j8m 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)	43.96 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	129.790, 65.190, 88.010, 90.00, 130.11, 90.00
R / Rfree (%)	18.8 / 21.3

The structure of Crystal Structure of HSP90-Alpha N-Domain L107A Mutant 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 L107A Mutant 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 5j8m). 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 L107A Mutant 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: 5j8m:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant 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 L107A Mutant 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:51.7 occ:0.50 BR A:6DL301 0.0 51.7 0.5 C6 A:6DL301 1.9 42.7 1.0 C5 A:6DL301 2.8 38.4 1.0 C1 A:6DL301 2.9 37.6 1.0 O7 A:6DL301 3.0 35.0 1.0 CD1 A:PHE138 3.1 30.5 1.0 ND2 A:ASN51 3.4 30.3 1.0 CG A:PHE138 3.5 26.9 1.0 CB A:PHE138 3.6 24.3 1.0 CE1 A:PHE138 3.9 31.3 1.0 O A:ALA107 4.0 39.5 1.0 C4 A:6DL301 4.1 35.0 1.0 C2 A:6DL301 4.2 33.6 1.0 CG A:ASN51 4.4 38.0 1.0 CD2 A:PHE138 4.6 29.6 1.0 C3 A:6DL301 4.6 32.7 1.0 CB A:ASN51 4.6 20.0 1.0 CA A:PHE138 4.6 22.3 1.0 CE A:MET98 4.7 29.4 1.0 CZ A:PHE138 4.9 30.1 1.0 O A:HOH506 4.9 29.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of HSP90-Alpha N-Domain L107A Mutant 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 L107A Mutant 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 B:Br301 b:57.8 occ:0.50 BR B:6DL301 0.0 57.8 0.5 C6 B:6DL301 1.9 38.4 1.0 C5 B:6DL301 2.8 30.2 1.0 C1 B:6DL301 2.9 30.0 1.0 O7 B:6DL301 3.1 26.1 1.0 CD1 B:PHE138 3.3 27.5 1.0 ND2 B:ASN51 3.3 32.0 1.0 CG B:PHE138 3.6 24.6 1.0 CB B:PHE138 3.6 22.5 1.0 O B:HOH541 3.6 52.2 1.0 CE1 B:PHE138 4.1 28.6 1.0 C4 B:6DL301 4.1 27.2 1.0 C2 B:6DL301 4.2 28.0 1.0 CG B:ASN51 4.3 40.6 1.0 CB B:ASN51 4.5 20.1 1.0 CD2 B:PHE138 4.6 27.3 1.0 C3 B:6DL301 4.6 27.3 1.0 O B:HOH542 4.8 20.4 1.0 CA B:PHE138 4.8 20.5 1.0 CE B:MET98 4.9 29.7 1.0 C15 B:6DL301 5.0 40.6 1.0

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