Fluorine in PDB 6zt2: 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol, PDB code: 6zt2 was solved by M.J.Badran, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.37 / 1.95
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.171, 91.171, 133.47, 90, 90, 90
R / Rfree (%)	17.5 / 21.6

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Chlorine	(Cl)	1 atom

The binding sites of Fluorine atom in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol (pdb code 6zt2). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol, PDB code: 6zt2:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:30.4 occ:1.00 F A:QPK303 0.0 30.4 1.0 C5 A:QPK303 1.4 28.3 1.0 C4 A:QPK303 2.3 27.2 1.0 C A:QPK303 2.4 27.5 1.0 O A:QPK303 2.7 24.9 1.0 OG A:SER141 3.1 20.1 1.0 CG1 A:VAL143 3.3 19.5 1.0 C3 A:QPK303 3.6 26.8 1.0 C1 A:QPK303 3.6 27.4 1.0 C4N A:NAD302 4.0 21.5 1.0 C5N A:NAD302 4.1 24.7 1.0 C2 A:QPK303 4.1 30.0 1.0 CG2 A:VAL143 4.2 20.9 1.0 C A:GLY185 4.3 22.8 1.0 CB A:VAL143 4.3 20.2 1.0 O A:PRO184 4.3 17.1 1.0 O A:GLY185 4.3 30.8 1.0 CA A:GLY185 4.4 20.2 1.0 N A:VAL143 4.4 18.2 1.0 CB A:SER141 4.4 19.7 1.0 F1 A:QPK303 4.7 29.3 1.0 NE2 A:GLN148 4.7 31.6 1.0 N A:ASN186 4.8 23.0 1.0 OD1 A:ASN186 4.9 20.0 1.0 N A:LEU142 4.9 19.0 1.0

Fluorine binding site 2 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:29.3 occ:1.00 F1 A:QPK303 0.0 29.3 1.0 C3 A:QPK303 1.3 26.8 1.0 C2 A:QPK303 2.4 30.0 1.0 C4 A:QPK303 2.4 27.2 1.0 O A:QPK303 2.7 24.9 1.0 CL A:QPK303 2.9 33.8 1.0 OH A:TYR154 2.9 23.0 1.0 CD2 A:HIS93 3.4 26.9 1.0 C3N A:NAD302 3.5 20.9 1.0 CZ A:TYR154 3.5 21.4 1.0 C2N A:NAD302 3.5 20.1 1.0 CB A:HIS93 3.6 22.9 1.0 C5 A:QPK303 3.6 28.3 1.0 C1 A:QPK303 3.6 27.4 1.0 CG A:HIS93 3.8 27.8 1.0 N1N A:NAD302 3.8 22.6 1.0 C4N A:NAD302 3.8 21.5 1.0 C7N A:NAD302 4.0 22.5 1.0 CE2 A:TYR154 4.1 22.0 1.0 O2D A:NAD302 4.1 20.7 1.0 C A:QPK303 4.1 27.5 1.0 C6N A:NAD302 4.1 19.9 1.0 CE1 A:TYR154 4.2 22.8 1.0 C5N A:NAD302 4.2 24.7 1.0 C2D A:NAD302 4.3 22.2 1.0 CD2 A:LEU191 4.3 24.9 1.0 N7N A:NAD302 4.5 21.7 1.0 O7N A:NAD302 4.5 23.2 1.0 NE2 A:HIS93 4.6 28.8 1.0 C1D A:NAD302 4.6 22.3 1.0 F A:QPK303 4.7 30.4 1.0 CA A:HIS93 4.9 24.7 1.0

M.J.Badran, A.Heine, G.Klebe. 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with 3-Chloro-2,6-Difluorophenol To Be Published.