Sodium in PDB 6gtb: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB211

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB211, PDB code: 6gtb 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)	39.90 / 1.62
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.338, 91.338, 133.065, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 16.5

The binding sites of Sodium atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB211 (pdb code 6gtb). 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 FB211, PDB code: 6gtb:

Sodium binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with FB211


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 FB211 within 5.0Å range: probe atom residue distance (Å) B Occ A:Na302 b:22.4 occ:1.00 O A:GLU50 2.3 18.3 0.5 O A:HOH564 2.3 41.8 1.0 O A:ALA56 2.4 18.5 1.0 O A:GLU50 2.4 15.5 0.5 O A:LEU53 2.4 19.4 1.0 O A:HOH513 2.5 38.2 1.0 O A:HOH407 2.6 42.0 1.0 HG3 A:GLU50 2.8 25.3 0.5 HA A:PRO54 3.2 23.7 1.0 H A:ALA56 3.2 21.3 1.0 C A:GLU50 3.4 15.6 0.5 C A:GLU50 3.4 16.4 0.5 HA A:GLU50 3.4 18.9 0.5 HG3 A:GLU50 3.4 28.0 0.5 HA A:GLU50 3.4 19.1 0.5 C A:LEU53 3.4 19.4 1.0 HG2 A:GLU50 3.4 25.3 0.5 C A:ALA56 3.5 20.5 1.0 CG A:GLU50 3.6 21.1 0.5 H A:GLY55 3.7 31.8 1.0 N A:ALA56 3.8 17.7 1.0 CA A:GLU50 3.8 15.7 0.5 CA A:GLU50 3.9 15.9 0.5 CA A:PRO54 3.9 19.8 1.0 HB3 A:ALA56 4.0 22.9 1.0 N A:PRO54 4.0 19.3 1.0 N A:GLY55 4.1 26.5 1.0 H A:LEU53 4.1 21.1 1.0 CA A:ALA56 4.2 16.9 1.0 CG A:GLU50 4.2 23.3 0.5 HG12 A:VAL57 4.2 27.0 1.0 HA A:VAL57 4.3 22.4 1.0 CB A:GLU50 4.3 18.5 0.5 C A:PRO54 4.3 23.2 1.0 HG2 A:GLU50 4.3 28.0 0.5 HB2 A:LEU53 4.5 21.1 1.0 HA A:GLN51 4.5 19.8 1.0 CB A:GLU50 4.5 19.9 0.5 CA A:LEU53 4.5 17.6 1.0 N A:LEU53 4.5 17.6 1.0 N A:GLN51 4.5 16.6 1.0 N A:VAL57 4.6 17.1 1.0 CB A:ALA56 4.6 19.0 1.0 HB2 A:GLU50 4.7 23.9 0.5 CD A:GLU50 4.7 18.3 0.5 HG13 A:VAL57 4.7 27.0 1.0 HB2 A:GLU50 4.8 22.2 0.5 C A:GLY55 4.8 22.8 1.0 CA A:GLN51 4.9 16.5 1.0 O A:LEU49 4.9 19.4 1.0 O A:HOH456 4.9 41.3 1.0 OE1 A:GLU50 4.9 24.0 0.5 CA A:VAL57 4.9 18.6 1.0 CG1 A:VAL57 4.9 22.5 1.0 C A:GLN51 4.9 17.6 1.0 CA A:GLY55 5.0 23.2 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.