Sodium in PDB 5l7w: 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: 5l7w 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)	39.66 / 1.76
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.019, 91.019, 132.197, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 19.1

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

Fluorine

(F)

2 atoms

The binding sites of Sodium atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor. (pdb code 5l7w). 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: 5l7w:

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:22.7 occ:1.00 O A:GLU50 2.2 21.8 0.5 O A:LEU53 2.3 20.7 1.0 O A:GLU50 2.4 21.1 0.5 O A:ALA56 2.4 20.6 1.0 O A:HOH566 2.4 45.6 1.0 O A:HOH508 2.5 36.6 1.0 O A:HOH507 2.6 41.2 1.0 HG3 A:GLU50 2.9 27.1 0.5 H A:ALA56 3.2 21.5 1.0 HA A:PRO54 3.2 28.1 1.0 HG2 A:GLU50 3.3 27.1 0.5 C A:GLU50 3.4 21.1 0.5 C A:GLU50 3.4 21.6 0.5 C A:LEU53 3.4 21.4 1.0 HG3 A:GLU50 3.4 30.8 0.5 HA A:GLU50 3.4 24.1 0.5 HA A:GLU50 3.5 24.3 0.5 C A:ALA56 3.5 26.5 1.0 CG A:GLU50 3.6 22.6 0.5 H A:GLY55 3.7 30.6 1.0 N A:ALA56 3.8 17.9 1.0 CA A:GLU50 3.9 20.1 0.5 CA A:PRO54 3.9 23.5 1.0 CA A:GLU50 3.9 20.2 0.5 HB3 A:ALA56 4.0 27.6 1.0 N A:PRO54 4.0 25.9 1.0 H A:LEU53 4.0 23.5 1.0 N A:GLY55 4.1 25.5 1.0 CA A:ALA56 4.2 18.0 1.0 HG12 A:VAL57 4.2 29.7 1.0 CG A:GLU50 4.2 25.6 0.5 HA A:VAL57 4.2 23.4 1.0 HG2 A:GLU50 4.3 30.8 0.5 CB A:GLU50 4.3 22.5 0.5 C A:PRO54 4.4 23.8 1.0 HA A:GLN51 4.4 24.2 1.0 N A:LEU53 4.4 19.6 1.0 HB2 A:LEU53 4.4 22.9 1.0 CA A:LEU53 4.4 19.5 1.0 N A:GLN51 4.5 17.1 1.0 CB A:GLU50 4.6 23.3 0.5 CB A:ALA56 4.6 23.0 1.0 N A:VAL57 4.6 17.0 1.0 HG13 A:VAL57 4.7 29.7 1.0 CD A:GLU50 4.7 23.3 0.5 CA A:GLN51 4.8 20.2 1.0 HB2 A:GLU50 4.8 27.9 0.5 HB2 A:GLU50 4.8 27.0 0.5 C A:GLY55 4.8 25.7 1.0 CA A:VAL57 4.9 19.5 1.0 CG1 A:VAL57 4.9 24.8 1.0 C A:GLN51 4.9 19.7 1.0 O A:LEU49 4.9 21.5 1.0 OE1 A:GLU50 5.0 24.6 0.5 CB A:LEU53 5.0 19.1 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