Sodium in PDB 5icm: 17BETA-Hydroxysteroid Dehydrogenase Type 14 in Complex with A Non- Steroidal Inhibitor

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 in Complex with A Non- Steroidal Inhibitor, PDB code: 5icm 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)	37.82 / 1.68
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.662, 91.662, 133.909, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.9

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

Sodium binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 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 Type 14 in Complex with A Non- Steroidal Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Na302 b:25.5 occ:1.00 O A:GLU50 2.3 20.7 1.0 O A:ALA56 2.4 20.4 1.0 O A:LEU53 2.4 21.9 1.0 O A:HOH499 2.6 42.4 1.0 O A:HOH494 2.6 38.4 1.0 O A:HOH557 2.7 46.1 1.0 H A:ALA56 3.2 23.2 1.0 HA A:PRO54 3.2 30.4 1.0 HG3 A:GLU50 3.3 36.0 1.0 HA A:GLU50 3.4 23.7 1.0 C A:GLU50 3.4 19.4 1.0 C A:LEU53 3.4 23.8 1.0 C A:ALA56 3.5 20.6 1.0 H A:GLY55 3.8 29.9 1.0 N A:ALA56 3.8 19.4 1.0 CA A:GLU50 3.8 19.8 1.0 HG2 A:GLU50 3.9 36.0 1.0 CA A:PRO54 3.9 25.3 1.0 HB3 A:ALA56 3.9 25.2 1.0 CG A:GLU50 4.0 30.0 1.0 N A:PRO54 4.0 24.9 1.0 N A:GLY55 4.1 24.9 1.0 H A:LEU53 4.2 23.1 1.0 CA A:ALA56 4.2 18.4 1.0 HG12 A:VAL57 4.2 25.9 1.0 HA A:VAL57 4.3 22.4 1.0 C A:PRO54 4.4 27.0 1.0 CB A:GLU50 4.4 22.5 1.0 HB2 A:LEU53 4.5 21.4 1.0 CA A:LEU53 4.5 17.0 1.0 N A:LEU53 4.5 19.3 1.0 HA A:GLN51 4.5 22.0 1.0 N A:GLN51 4.6 19.6 1.0 CB A:ALA56 4.6 21.0 1.0 N A:VAL57 4.6 17.4 1.0 HG13 A:VAL57 4.7 25.9 1.0 HB2 A:GLU50 4.8 27.0 1.0 C A:GLY55 4.8 21.8 1.0 O A:LEU49 4.9 19.9 1.0 CA A:GLN51 4.9 18.3 1.0 CG1 A:VAL57 4.9 21.6 1.0 CA A:VAL57 4.9 18.7 1.0

N.Bertoletti, F.Braun, M.Lepage, G.Moller, J.Adamski, A.Heine, G.Klebe, S.Marchais-Oberwinkler. New Insights Into Human 17 Beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with A Steroidal Ligand and with A Potent Nonsteroidal Inhibitor. J.Med.Chem. V. 59 6961 2016.
ISSN: ISSN 0022-2623
PubMed: 27362750
DOI: 10.1021/ACS.JMEDCHEM.6B00293