Fluorine in PDB 5l7t: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor.

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor., PDB code: 5l7t was solved by N.Bertoletti, F.Braun, S.Marchais-Oberwinkler, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.03 / 1.98
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.243, 91.243, 131.398, 90.00, 90.00, 90.00
R / Rfree (%)	15.5 / 19.2

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 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 Inhibitor. (pdb code 5l7t). 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 Inhibitor., PDB code: 5l7t:

Fluorine binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 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 Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:29.4 occ:1.00 F A:6QJ303 0.0 29.4 1.0 C13 A:6QJ303 1.4 27.1 1.0 C14 A:6QJ303 2.3 27.0 1.0 C12 A:6QJ303 2.4 28.4 1.0 O1 A:6QJ303 2.8 25.9 1.0 OG A:SER141 2.8 19.8 1.0 CG1 A:VAL143 3.5 23.0 1.0 C15 A:6QJ303 3.6 21.8 1.0 C11 A:6QJ303 3.6 28.6 1.0 C5N A:NAD301 3.7 19.9 1.0 O A:PRO184 3.7 16.0 1.0 C4N A:NAD301 3.8 21.5 1.0 CA A:GLY185 4.0 18.8 1.0 C A:GLY185 4.1 22.7 1.0 C10 A:6QJ303 4.1 28.2 1.0 O A:GLY185 4.1 25.4 1.0 N A:VAL143 4.1 16.9 1.0 CB A:SER141 4.1 17.4 1.0 CG2 A:VAL143 4.2 18.4 1.0 N A:LEU142 4.3 15.9 1.0 CB A:VAL143 4.3 22.0 1.0 C A:PRO184 4.6 20.4 1.0 CB A:LEU142 4.7 16.1 1.0 N A:ASN186 4.8 20.0 1.0 C6N A:NAD301 4.8 19.8 1.0 CA A:SER141 4.8 16.9 1.0 N A:GLY185 4.8 21.4 1.0 CA A:VAL143 4.8 14.3 1.0 CA A:LEU142 4.9 16.7 1.0 C3N A:NAD301 4.9 20.0 1.0 C A:SER141 4.9 14.8 1.0 C A:LEU142 5.0 16.5 1.0 NE2 A:GLN148 5.0 28.4 1.0

F.Braun, N.Bertoletti, G.Moller, J.Adamski, T.Steinmetzer, M.Salah, A.S.Abdelsamie, C.J.Van Koppen, A.Heine, G.Klebe, S.Marchais-Oberwinkler. First Structure-Activity Relationship of 17 Beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem. V. 59 10719 2016.
ISSN: ISSN 1520-4804
PubMed: 27933965
DOI: 10.1021/ACS.JMEDCHEM.6B01436