Fluorine in PDB 5j9x: HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide

The structure of HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide, PDB code: 5j9x 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)	36.63 / 1.80
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.894, 91.334, 98.964, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 23.4

The binding sites of Fluorine atom in the HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide (pdb code 5j9x). 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 HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide, PDB code: 5j9x:

Fluorine binding site 1 out of 1 in the HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of HSP90 in Complex with N-Butyl-5-[4-(2-Fluoro-Phenyl)-5-Oxo-4,5- Dihydro-1H-[1,2,4]Triazol-3-Yl]-2,4-Dihydroxy-N-Methyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:36.4 occ:1.00 F29 A:6GC301 0.0 36.4 1.0 C17 A:6GC301 1.3 35.6 1.0 C16 A:6GC301 2.4 32.1 1.0 C18 A:6GC301 2.4 34.5 1.0 H13 A:6GC301 2.7 41.5 1.0 HD21 A:LEU107 2.8 55.9 1.0 N10 A:6GC301 2.8 26.9 1.0 H9 A:6GC301 2.9 37.7 1.0 HD11 A:LEU107 3.1 56.6 1.0 HD22 A:LEU107 3.1 55.9 1.0 C14 A:6GC301 3.2 30.6 1.0 O15 A:6GC301 3.3 32.3 1.0 CD2 A:LEU107 3.4 46.6 1.0 HD13 A:LEU107 3.5 56.6 1.0 HG2 A:MET98 3.5 40.1 1.0 C1 A:6GC301 3.6 29.8 1.0 C8 A:6GC301 3.6 23.6 1.0 CD1 A:LEU107 3.7 47.1 1.0 C19 A:6GC301 3.7 38.8 1.0 C6 A:6GC301 3.9 31.4 1.0 SD A:MET98 3.9 30.8 1.0 CG A:MET98 4.1 33.4 1.0 HD23 A:LEU107 4.1 55.9 1.0 C25 A:6GC301 4.1 26.9 1.0 CG A:LEU107 4.2 41.5 1.0 N13 A:6GC301 4.2 29.5 1.0 HZ2 A:LYS58 4.2 75.1 1.0 C5 A:6GC301 4.3 28.3 1.0 HG3 A:MET98 4.3 40.1 1.0 N9 A:6GC301 4.5 26.9 1.0 H1 A:6GC301 4.5 35.7 1.0 HD12 A:LEU107 4.5 56.6 1.0 O A:HOH404 4.5 60.9 1.0 H3 A:6GC301 4.6 46.5 1.0 HG A:LEU107 4.6 49.8 1.0 HZ3 A:LYS58 4.7 75.1 1.0 HB3 A:ASP102 4.9 44.0 1.0 NZ A:LYS58 4.9 62.6 1.0 O22 A:6GC301 4.9 31.8 1.0 C7 A:6GC301 5.0 24.4 1.0 O A:HOH543 5.0 54.4 1.0 H4 A:6GC301 5.0 50.6 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