Sodium in PDB 6qck: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB262

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB262, PDB code: 6qck 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)	46.23 / 1.68
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.136, 91.136, 132.735, 90.00, 90.00, 90.00
R / Rfree (%)	13.4 / 15.6

The binding sites of Sodium atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB262 (pdb code 6qck). 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 FB262, PDB code: 6qck:

Sodium binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB262


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 FB262 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na404 b:32.7 occ:1.00 O A:GLU50 2.3 24.2 0.5 O A:GLU50 2.3 26.0 0.5 O A:LEU53 2.4 25.8 1.0 O A:HOH600 2.4 49.0 1.0 O A:ALA56 2.4 25.1 1.0 O A:HOH640 2.5 49.4 1.0 HG3 A:GLU50 2.8 36.4 0.5 H A:ALA56 3.1 29.5 1.0 HA A:PRO54 3.2 41.4 1.0 C A:GLU50 3.4 21.7 0.5 C A:GLU50 3.4 20.8 0.5 HG3 A:GLU50 3.4 37.5 0.5 HA A:GLU50 3.4 28.1 0.5 C A:LEU53 3.4 24.7 1.0 HA A:GLU50 3.4 26.8 0.5 C A:ALA56 3.6 28.9 1.0 H A:GLY55 3.6 37.5 1.0 CG A:GLU50 3.6 30.3 0.5 N A:ALA56 3.8 24.5 1.0 HG2 A:GLU50 3.8 36.4 0.5 CA A:GLU50 3.8 22.3 0.5 CA A:GLU50 3.9 23.4 0.5 HB3 A:ALA56 3.9 31.8 1.0 CA A:PRO54 3.9 34.4 1.0 N A:PRO54 4.0 29.4 1.0 N A:GLY55 4.0 31.3 1.0 CG A:GLU50 4.1 31.2 0.5 H A:LEU53 4.1 28.1 1.0 HG2 A:GLU50 4.1 37.5 0.5 CA A:ALA56 4.2 23.5 1.0 C A:PRO54 4.3 31.4 1.0 CB A:GLU50 4.3 25.9 0.5 HA A:VAL57 4.4 29.0 1.0 HG12 A:VAL57 4.4 39.2 1.0 HA A:GLN51 4.5 27.4 1.0 CA A:LEU53 4.5 22.3 1.0 HB2 A:LEU53 4.5 30.4 1.0 N A:LEU53 4.5 23.4 1.0 N A:GLN51 4.5 23.6 1.0 CB A:GLU50 4.5 28.9 0.5 CB A:ALA56 4.5 26.5 1.0 HB2 A:GLU50 4.6 31.1 0.5 N A:VAL57 4.7 23.7 1.0 CD A:GLU50 4.7 28.0 0.5 C A:GLY55 4.8 29.1 1.0 HB2 A:GLU50 4.8 34.7 0.5 OE2 A:GLU50 4.8 33.1 0.5 CA A:GLN51 4.9 22.9 1.0 O A:LEU49 4.9 25.8 1.0 C A:GLN51 4.9 24.1 1.0 HG13 A:VAL57 4.9 39.2 1.0 CA A:GLY55 5.0 29.4 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.