Fluorine in PDB 5o6z: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor, PDB code: 5o6z was solved by N.Bertoletti, F.Braun, A.Heine, G.Klebe, S.Marchais-Oberwinkler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.65 / 1.57
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.295, 91.295, 132.591, 90.00, 90.00, 90.00
R / Rfree (%)	14.5 / 16.3

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor (pdb code 5o6z). 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 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor, PDB code: 5o6z:

Fluorine binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Quinoline Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:25.3 occ:1.00 F01 A:9ME304 0.0 25.3 1.0 C05 A:9ME304 1.3 23.0 1.0 C04 A:9ME304 2.3 23.1 1.0 C06 A:9ME304 2.4 25.2 1.0 HG A:SER141 2.4 20.1 1.0 HG13 A:VAL143 2.6 23.9 1.0 O02 A:9ME304 2.8 20.6 1.0 OG A:SER141 2.9 16.7 1.0 HA2 A:GLY185 3.2 20.4 1.0 H A:VAL143 3.4 18.0 1.0 CG1 A:VAL143 3.5 19.9 1.0 HG11 A:VAL143 3.6 23.9 1.0 C03 A:9ME304 3.6 27.1 1.0 HB3 A:LEU142 3.6 17.7 1.0 HG22 A:VAL143 3.6 22.3 1.0 O A:PRO184 3.6 13.5 1.0 C5N A:NAD301 3.7 15.5 1.0 C07 A:9ME304 3.7 23.9 1.0 C4N A:NAD301 3.8 14.2 1.0 H A:LEU142 3.8 15.1 1.0 CA A:GLY185 4.0 17.0 1.0 O A:GLY185 4.0 20.9 1.0 C A:GLY185 4.0 16.6 1.0 N A:VAL143 4.1 15.0 1.0 C01 A:9ME304 4.1 25.0 1.0 HG12 A:VAL143 4.1 23.9 1.0 CB A:SER141 4.2 14.2 1.0 N A:LEU142 4.3 12.6 1.0 CG2 A:VAL143 4.3 18.6 1.0 HG21 A:VAL143 4.4 22.3 1.0 CB A:VAL143 4.4 15.5 1.0 HH A:TYR154 4.5 20.4 1.0 C A:PRO184 4.5 15.8 1.0 HB2 A:SER141 4.5 17.0 1.0 HE2 A:TYR154 4.5 15.6 1.0 CB A:LEU142 4.5 14.7 1.0 HA A:SER141 4.6 14.0 1.0 HA3 A:GLY185 4.6 20.4 1.0 N A:ASN186 4.7 17.8 1.0 N A:GLY185 4.7 15.0 1.0 CA A:LEU142 4.8 12.1 1.0 C6N A:NAD301 4.8 13.8 1.0 HB3 A:SER141 4.8 17.0 1.0 CA A:SER141 4.8 11.7 1.0 CA A:VAL143 4.9 14.9 1.0 HA A:ASN186 4.9 16.6 1.0 C A:LEU142 4.9 14.9 1.0 C A:SER141 4.9 14.2 1.0 HB2 A:LEU142 5.0 17.7 1.0 HD23 A:LEU142 5.0 18.4 1.0 C3N A:NAD301 5.0 12.1 1.0

F.Braun, N.Bertoletti, G.Moller, J.Adamski, M.Frotscher, N.Guragossian, P.A.Madeira Girio, M.Le Borgne, L.Ettouati, P.Falson, S.Muller, G.Vollmer, A.Heine, G.Klebe, S.Marchais-Oberwinkler. Structure-Based Design and Profiling of Novel 17 Beta-HSD14 Inhibitors. Eur J Med Chem V. 155 61 2018.
ISSN: ISSN 1768-3254
PubMed: 29859505
DOI: 10.1016/J.EJMECH.2018.05.029