Fluorine 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:

Bromine

(Br)

2 atoms

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

Fluorine 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 Fluorine with other atoms in the F 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:F301 b:41.9 occ:1.00 F21 A:6DL301 0.0 41.9 1.0 C15 A:6DL301 1.3 38.4 1.0 C16 A:6DL301 2.4 36.8 1.0 C14 A:6DL301 2.4 36.2 1.0 N13 A:6DL301 2.8 37.5 1.0 O A:GLY108 3.2 42.2 1.0 C12 A:6DL301 3.3 36.5 1.0 O20 A:6DL301 3.5 36.7 1.0 CA A:GLY108 3.5 34.6 1.0 SD A:MET98 3.6 32.2 1.0 C9 A:6DL301 3.6 37.1 1.0 C17 A:6DL301 3.6 35.2 1.0 C19 A:6DL301 3.6 34.3 1.0 C5 A:6DL301 3.7 38.4 1.0 C A:GLY108 3.8 41.2 1.0 CG A:MET98 4.0 28.4 1.0 C18 A:6DL301 4.1 34.7 1.0 C4 A:6DL301 4.1 35.0 1.0 N11 A:6DL301 4.2 34.2 1.0 O A:ALA107 4.2 39.5 1.0 N10 A:6DL301 4.4 35.2 1.0 N A:GLY108 4.5 34.6 1.0 C A:ALA107 4.7 39.0 1.0 C6 A:6DL301 4.8 42.7 1.0 NZ A:LYS58 4.8 57.4 1.0 CE A:MET98 4.8 29.4 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F301 b:45.4 occ:1.00 F21 B:6DL301 0.0 45.4 1.0 C15 B:6DL301 1.4 40.6 1.0 C14 B:6DL301 2.4 35.1 1.0 C16 B:6DL301 2.4 41.3 1.0 N13 B:6DL301 2.8 32.7 1.0 C12 B:6DL301 3.2 33.0 1.0 ND2 B:ASN106 3.3 39.5 1.0 O20 B:6DL301 3.3 32.3 1.0 C17 B:6DL301 3.6 39.9 1.0 C9 B:6DL301 3.6 29.1 1.0 C19 B:6DL301 3.6 34.1 1.0 SD B:MET98 3.7 33.1 1.0 O B:HOH551 3.8 55.7 1.0 C5 B:6DL301 3.9 30.2 1.0 CG B:MET98 4.0 29.3 1.0 C18 B:6DL301 4.1 36.5 1.0 N11 B:6DL301 4.2 31.0 1.0 CG B:ASN106 4.2 47.2 1.0 C4 B:6DL301 4.3 27.2 1.0 OD1 B:ASN106 4.3 34.8 1.0 N10 B:6DL301 4.4 29.6 1.0 NZ B:LYS58 4.6 45.4 1.0 CE B:MET98 4.8 29.7 1.0 C6 B:6DL301 5.0 38.4 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