Chlorine in PDB 6gtu: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6, PDB code: 6gtu was solved by N.Bertoletti, A.Heine, S.Marchais-Oberwinkler, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.79 / 2.25
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	129.510, 129.510, 129.510, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 19.2

The binding sites of Chlorine atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6 (pdb code 6gtu). 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 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6, PDB code: 6gtu:

Chlorine binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with Fragment J6 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:35.0 occ:1.00 N A:45N302 3.3 42.6 1.0 N A:ALA149 3.3 31.8 1.0 C4 A:45N302 3.6 39.0 1.0 CA A:GLN148 3.8 30.6 1.0 CG A:GLN148 3.9 30.9 1.0 C6 A:45N302 3.9 40.8 1.0 C10 A:45N302 4.0 49.2 1.0 C5 A:45N302 4.0 40.3 1.0 C A:GLN148 4.0 37.5 1.0 C7 A:45N302 4.1 47.9 1.0 C11 A:45N302 4.1 55.1 1.0 CB A:ALA149 4.1 36.6 1.0 CB A:GLN148 4.3 28.7 1.0 C8 A:45N302 4.3 52.6 1.0 CA A:ALA149 4.3 37.4 1.0 C3 A:45N302 4.4 40.4 1.0 C9 A:45N302 4.6 51.5 1.0 O A:45N302 4.8 40.0 1.0 O A:GLY147 4.8 31.7 1.0 N A:GLN148 4.9 36.8 1.0

N.Bertoletti, F.Braun, L.Zara, A.Metz, A.Heine, S.Marchais-Oberwinkler, G.Klebe. X-Ray Crystallographic Fragment Screening and Hit Optimization To Be Published.