Sodium 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:

Fluorine

(F)

1 atom

The binding sites of Sodium 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 Sodium atom.
In total only one binding site of Sodium was determined in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor., PDB code: 5l7t:

Sodium 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 Sodium with other atoms in the Na 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:Na302 b:24.9 occ:1.00 O A:LEU53 2.4 20.3 1.0 O A:GLU50 2.4 22.9 0.4 O A:HOH517 2.4 35.2 1.0 O A:GLU50 2.4 23.0 0.6 O A:ALA56 2.4 21.3 1.0 O A:HOH540 2.4 29.6 1.0 O A:HOH497 2.5 32.3 1.0 C A:LEU53 3.4 22.8 1.0 C A:GLU50 3.5 21.3 0.6 C A:GLU50 3.5 21.3 0.4 C A:ALA56 3.5 17.8 1.0 N A:ALA56 3.7 19.8 1.0 CG A:GLU50 3.7 22.1 0.6 CA A:PRO54 3.9 27.2 1.0 N A:GLY55 3.9 26.2 1.0 N A:PRO54 4.0 24.4 1.0 CA A:GLU50 4.0 20.1 0.6 CA A:GLU50 4.1 20.2 0.4 CA A:ALA56 4.1 19.6 1.0 CG A:GLU50 4.2 22.3 0.4 C A:PRO54 4.2 26.2 1.0 N A:LEU53 4.4 18.2 1.0 CA A:LEU53 4.5 22.6 1.0 CB A:GLU50 4.5 21.9 0.6 CB A:ALA56 4.6 21.4 1.0 N A:GLN51 4.6 20.6 1.0 N A:VAL57 4.7 19.0 1.0 C A:GLY55 4.7 24.4 1.0 CB A:GLU50 4.7 21.7 0.4 CA A:GLY55 4.9 26.5 1.0 CA A:GLN51 4.9 21.6 1.0 C A:GLN51 4.9 22.5 1.0 CD A:GLU50 4.9 21.9 0.6 O A:GLN51 5.0 23.4 1.0 CG1 A:VAL57 5.0 18.2 1.0 O A:LEU49 5.0 19.6 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