Chlorine in PDB 5jsf: Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad.

The structure of Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad., PDB code: 5jsf was solved by N.Bertoletti, 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)	46.05 / 1.84
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	130.256, 130.256, 130.256, 90.00, 90.00, 90.00
R / Rfree (%)	16.5 / 18.7

The structure of Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad. (pdb code 5jsf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad., PDB code: 5jsf:

Chlorine binding site 1 out of 1 in the Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 17BETA-Hydroxysteroid Dehydrogenase 14 S205 Variant in Complex with Nad. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:45.7 occ:1.00 N A:ALA149 3.3 36.8 1.0 CA A:GLN148 3.8 34.5 1.0 CG A:GLN148 3.9 40.7 1.0 C A:GLN148 4.0 38.4 1.0 CB A:ALA149 4.1 45.8 1.0 CA A:ALA149 4.3 41.7 1.0 CB A:GLN148 4.3 35.5 1.0 O A:GLY147 4.8 35.0 1.0 N A:GLN148 4.9 33.7 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