Fluorine in PDB 5en4: Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor.

The structure of Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor., PDB code: 5en4 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)	46.77 / 1.52
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.724, 91.724, 135.022, 90.00, 90.00, 90.00
R / Rfree (%)	10.8 / 12.9

The structure of Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor. (pdb code 5en4). 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 Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor., PDB code: 5en4:

Fluorine binding site 1 out of 1 in the Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Complex of 17-Beta-Hydroxysteroid Dehydrogenase Type 14 with Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:38.8 occ:1.00 F A:5Q6302 0.0 38.8 1.0 C16 A:5Q6302 1.3 39.0 1.0 C15 A:5Q6302 2.3 40.1 1.0 C11 A:5Q6302 2.4 38.4 1.0 O2 A:5Q6302 2.7 38.7 1.0 HE1 A:HIS93 2.7 25.6 1.0 C10 A:5Q6302 2.8 34.0 1.0 CE1 A:HIS93 2.9 21.3 1.0 N A:5Q6302 3.0 31.6 1.0 NE2 A:HIS93 3.3 21.1 1.0 HD13 A:LEU195 3.4 40.5 1.0 HG3 A:PRO96 3.5 34.9 1.0 ND1 A:HIS93 3.6 21.1 1.0 C14 A:5Q6302 3.6 42.3 1.0 C12 A:5Q6302 3.6 41.1 1.0 HE22 A:GLN148 3.8 32.5 1.0 C9 A:5Q6302 3.8 32.7 1.0 NE2 A:GLN148 4.1 27.1 1.0 C6 A:5Q6302 4.1 29.7 1.0 HD3 A:PRO96 4.1 32.7 1.0 CD2 A:HIS93 4.1 19.1 1.0 C13 A:5Q6302 4.1 42.9 1.0 OE1 A:GLN148 4.2 22.7 1.0 CG A:HIS93 4.3 18.9 1.0 CD1 A:LEU195 4.3 33.8 1.0 HD22 A:LEU195 4.3 42.2 1.0 CD A:GLN148 4.3 23.7 1.0 CG A:PRO96 4.3 29.1 1.0 O A:PRO94 4.3 21.0 1.0 HB2 A:ALA151 4.4 21.7 1.0 HD11 A:LEU195 4.4 40.5 1.0 HA A:PRO96 4.4 27.2 1.0 HE21 A:GLN148 4.5 32.5 1.0 CD A:PRO96 4.6 27.2 1.0 O A:HOH465 4.6 22.2 1.0 N A:PRO96 4.7 23.7 1.0 HD2 A:HIS93 4.7 23.0 1.0 C8 A:5Q6302 4.8 31.5 1.0 HD12 A:LEU195 4.8 40.5 1.0 HB3 A:LEU195 4.8 38.2 1.0 C5 A:5Q6302 4.9 28.0 1.0 HB3 A:PRO96 4.9 32.0 1.0 C7 A:5Q6302 4.9 30.1 1.0 CA A:PRO96 4.9 22.7 1.0 HA A:PRO95 5.0 28.9 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