Sodium in PDB 5o6o: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor, PDB code: 5o6o was solved by N.Bertoletti, A.Heine, F.Braun, G.Klebe, S.Marchais-Oberwinkler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.69 / 1.45
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.371, 91.371, 133.290, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 16.7

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Sodium atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor (pdb code 5o6o). 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 2,6-Pyridinketone Inhibitor, PDB code: 5o6o:

Sodium binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone 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 2,6-Pyridinketone Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na302 b:17.5 occ:1.00 O A:GLU50 2.3 14.3 0.6 O A:HOH561 2.4 35.4 1.0 O A:LEU53 2.4 14.2 1.0 O A:ALA56 2.4 14.2 1.0 O A:HOH484 2.4 34.4 1.0 O A:GLU50 2.4 11.9 0.4 O A:HOH425 2.5 35.1 1.0 HA A:PRO54 3.2 20.5 1.0 H A:ALA56 3.2 16.9 1.0 C A:LEU53 3.4 13.2 1.0 C A:GLU50 3.4 12.2 0.6 C A:GLU50 3.4 13.1 0.4 CG A:GLU50 3.5 13.9 0.4 C A:ALA56 3.5 13.7 1.0 H A:GLY55 3.7 25.0 1.0 N A:ALA56 3.8 14.1 1.0 CA A:PRO54 3.9 17.1 1.0 CA A:GLU50 3.9 11.9 0.4 CA A:GLU50 3.9 11.9 0.6 N A:PRO54 4.0 14.8 1.0 HB3 A:ALA56 4.1 14.9 1.0 N A:GLY55 4.1 20.9 1.0 H A:LEU53 4.1 15.7 1.0 CG A:GLU50 4.2 19.1 0.6 CA A:ALA56 4.2 13.4 1.0 HG12 A:VAL57 4.2 16.9 1.0 HA A:VAL57 4.3 15.8 1.0 CB A:GLU50 4.3 11.9 0.4 C A:PRO54 4.4 22.8 1.0 CA A:LEU53 4.5 13.5 1.0 HB2 A:LEU53 4.5 15.2 1.0 N A:LEU53 4.5 13.0 1.0 HA A:GLN51 4.5 15.0 1.0 CB A:GLU50 4.5 14.7 0.6 N A:GLN51 4.6 11.8 1.0 N A:VAL57 4.6 12.8 1.0 CD A:GLU50 4.7 14.5 0.4 CB A:ALA56 4.7 12.4 1.0 HG13 A:VAL57 4.7 16.9 1.0 C A:GLY55 4.8 17.1 1.0 OE2 A:GLU50 4.9 21.7 0.4 CA A:GLN51 4.9 12.5 1.0 CG1 A:VAL57 4.9 14.1 1.0 CA A:VAL57 4.9 13.2 1.0 O A:LEU49 5.0 14.1 1.0 C A:GLN51 5.0 11.9 1.0 O A:HOH423 5.0 41.0 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