Fluorine in PDB 5j82: Crystal Structure of HSP90-Alpha N-Domain in Complex 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide

The structure of Crystal Structure of HSP90-Alpha N-Domain in Complex 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide, PDB code: 5j82 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)	36.59 / 2.17
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.696, 90.922, 99.028, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 27.6

The binding sites of Fluorine atom in the Crystal Structure of HSP90-Alpha N-Domain in Complex 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide (pdb code 5j82). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of HSP90-Alpha N-Domain in Complex 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide, PDB code: 5j82:

Fluorine binding site 1 out of 1 in the Crystal Structure of HSP90-Alpha N-Domain in Complex 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide


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 5-[4-(2-Fluoro- Phenyl)-5-Oxo-4,5-Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N- Isopropyl-N-Methyl-Benzenesulfonamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:55.7 occ:1.00 F A:6GV301 0.0 55.7 1.0 C15 A:6GV301 1.3 54.0 1.0 C16 A:6GV301 2.4 54.1 1.0 C14 A:6GV301 2.4 52.9 1.0 N13 A:6GV301 2.8 52.3 1.0 CD2 A:LEU107 3.3 88.8 1.0 C12 A:6GV301 3.4 50.7 1.0 O20 A:6GV301 3.5 50.7 1.0 SD A:MET98 3.5 50.6 1.0 CD1 A:LEU107 3.6 87.1 1.0 C17 A:6GV301 3.6 52.5 1.0 C19 A:6GV301 3.7 51.5 1.0 C5 A:6GV301 3.7 47.8 1.0 C9 A:6GV301 3.7 49.1 1.0 O22 A:6GV301 3.8 48.8 1.0 CG A:LEU107 4.0 87.0 1.0 CG A:MET98 4.1 46.5 1.0 C18 A:6GV301 4.1 51.3 1.0 C4 A:6GV301 4.2 48.4 1.0 N11 A:6GV301 4.3 49.9 1.0 N10 A:6GV301 4.5 47.3 1.0 O A:HOH432 4.7 67.3 1.0 C6 A:6GV301 4.7 49.1 1.0 S21 A:6GV301 4.9 50.5 1.0 CE A:MET98 4.9 46.3 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