Fluorine in PDB 6zde: 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol, PDB code: 6zde 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)	29.65 / 1.87
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.251, 91.251, 133.06, 90, 90, 90
R / Rfree (%)	16.4 / 19.1

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol (pdb code 6zde). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol, PDB code: 6zde:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol


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 Pentafluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:23.5 occ:1.00 F07 A:QFZ301 0.0 23.5 1.0 C06 A:QFZ301 1.4 22.3 1.0 C05 A:QFZ301 2.3 25.4 1.0 C01 A:QFZ301 2.4 24.6 1.0 F08 A:QFZ301 2.7 26.8 1.0 O12 A:QFZ301 2.8 23.4 1.0 OH A:TYR154 2.9 21.4 1.0 C2N A:NAD302 3.1 18.9 1.0 C3N A:NAD302 3.2 20.1 1.0 N1N A:NAD302 3.4 22.3 1.0 O2D A:NAD302 3.6 20.0 1.0 CZ A:TYR154 3.6 20.9 1.0 C04 A:QFZ301 3.6 29.9 1.0 C02 A:QFZ301 3.6 30.6 1.0 C4N A:NAD302 3.7 20.1 1.0 C2D A:NAD302 3.7 21.1 1.0 CB A:HIS93 3.7 18.5 1.0 C6N A:NAD302 3.8 20.4 1.0 C7N A:NAD302 3.9 21.9 1.0 CD2 A:LEU191 4.0 20.3 1.0 C5N A:NAD302 4.0 21.1 1.0 CD2 A:HIS93 4.0 20.5 1.0 C1D A:NAD302 4.1 19.7 1.0 C03 A:QFZ301 4.1 29.9 1.0 CE1 A:TYR154 4.1 21.8 1.0 CG A:HIS93 4.2 22.5 1.0 N7N A:NAD302 4.3 21.5 1.0 CE2 A:TYR154 4.4 17.7 1.0 O7N A:NAD302 4.5 22.1 1.0 F09 A:QFZ301 4.7 31.8 1.0 F11 A:QFZ301 4.8 32.7 1.0 CA A:HIS93 4.9 18.8 1.0 N A:HIS93 4.9 20.3 1.0

Fluorine binding site 2 out of 5 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol


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 Pentafluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:26.8 occ:1.00 F08 A:QFZ301 0.0 26.8 1.0 C05 A:QFZ301 1.4 25.4 1.0 C06 A:QFZ301 2.3 22.3 1.0 C04 A:QFZ301 2.4 29.9 1.0 F07 A:QFZ301 2.7 23.5 1.0 F09 A:QFZ301 2.8 31.8 1.0 CD2 A:LEU191 3.3 20.3 1.0 C01 A:QFZ301 3.6 24.6 1.0 C03 A:QFZ301 3.6 29.9 1.0 CG A:LEU191 3.7 22.3 1.0 CD1 A:LEU195 3.7 24.4 1.0 CB A:HIS93 3.8 18.5 1.0 C7N A:NAD302 3.9 21.9 1.0 N7N A:NAD302 3.9 21.5 1.0 C02 A:QFZ301 4.1 30.6 1.0 O7N A:NAD302 4.1 22.1 1.0 C3N A:NAD302 4.2 20.1 1.0 CG A:HIS93 4.3 22.5 1.0 CD2 A:HIS93 4.3 20.5 1.0 CD1 A:TRP192 4.5 27.1 1.0 C2N A:NAD302 4.5 18.9 1.0 CB A:LEU191 4.6 22.7 1.0 N A:TRP192 4.7 21.6 1.0 O12 A:QFZ301 4.8 23.4 1.0 O A:HOH501 4.8 33.6 1.0 F10 A:QFZ301 4.8 35.1 1.0 CD1 A:LEU191 4.8 25.2 1.0 CA A:TRP192 4.8 23.1 1.0 O1N A:NAD302 4.9 19.6 1.0 C A:LEU191 4.9 25.4 1.0 C4N A:NAD302 4.9 20.1 1.0

Fluorine binding site 3 out of 5 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.8 occ:1.00 F09 A:QFZ301 0.0 31.8 1.0 C04 A:QFZ301 1.4 29.9 1.0 C05 A:QFZ301 2.4 25.4 1.0 C03 A:QFZ301 2.4 29.9 1.0 F08 A:QFZ301 2.8 26.8 1.0 F10 A:QFZ301 2.8 35.1 1.0 NE1 A:TRP192 3.2 23.9 1.0 O A:HOH501 3.3 33.6 1.0 CD1 A:TRP192 3.3 27.1 1.0 O A:HOH541 3.4 37.1 1.0 C06 A:QFZ301 3.6 22.3 1.0 C02 A:QFZ301 3.6 30.6 1.0 CE2 A:TRP192 3.8 27.4 1.0 CG A:TRP192 3.9 23.9 1.0 CD1 A:LEU195 4.0 24.4 1.0 C01 A:QFZ301 4.1 24.6 1.0 CD2 A:TRP192 4.2 22.0 1.0 O7N A:NAD302 4.3 22.1 1.0 OD1 A:ASN186 4.4 21.2 1.0 O A:HOH462 4.5 31.3 1.0 CZ2 A:TRP192 4.6 27.5 1.0 F07 A:QFZ301 4.7 23.5 1.0 F11 A:QFZ301 4.8 32.7 1.0 CA A:TRP192 4.8 23.1 1.0 C7N A:NAD302 4.8 21.9 1.0 CB A:TRP192 4.8 23.0 1.0 CD2 A:HIS93 4.9 20.5 1.0

Fluorine binding site 4 out of 5 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:35.1 occ:1.00 F10 A:QFZ301 0.0 35.1 1.0 C03 A:QFZ301 1.4 29.9 1.0 C02 A:QFZ301 2.4 30.6 1.0 C04 A:QFZ301 2.4 29.9 1.0 F11 A:QFZ301 2.7 32.7 1.0 F09 A:QFZ301 2.8 31.8 1.0 O A:HOH462 3.0 31.3 1.0 OD1 A:ASN186 3.1 21.2 1.0 NE2 A:GLN148 3.5 28.0 1.0 O A:HOH501 3.6 33.6 1.0 C01 A:QFZ301 3.6 24.6 1.0 C05 A:QFZ301 3.6 25.4 1.0 C06 A:QFZ301 4.1 22.3 1.0 NE1 A:TRP192 4.1 23.9 1.0 CG A:ASN186 4.2 23.4 1.0 CD A:GLN148 4.5 31.3 1.0 F08 A:QFZ301 4.8 26.8 1.0 O12 A:QFZ301 4.8 23.4 1.0 O A:HOH541 4.8 37.1 1.0 CD1 A:TRP192 4.9 27.1 1.0 CE2 A:TRP192 4.9 27.4 1.0 O7N A:NAD302 4.9 22.1 1.0 ND2 A:ASN186 4.9 26.9 1.0 OE1 A:GLN148 5.0 24.9 1.0

Fluorine binding site 5 out of 5 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Variant S205 in Complex with Pentafluorophenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:32.7 occ:1.00 F11 A:QFZ301 0.0 32.7 1.0 C02 A:QFZ301 1.4 30.6 1.0 C03 A:QFZ301 2.4 29.9 1.0 C01 A:QFZ301 2.4 24.6 1.0 F10 A:QFZ301 2.7 35.1 1.0 O12 A:QFZ301 2.8 23.4 1.0 CG1 A:VAL143 3.2 20.5 1.0 OG A:SER141 3.5 17.3 1.0 C04 A:QFZ301 3.6 29.9 1.0 C06 A:QFZ301 3.6 22.3 1.0 CG2 A:VAL143 4.0 20.6 1.0 C05 A:QFZ301 4.1 25.4 1.0 CB A:VAL143 4.2 17.6 1.0 NE2 A:GLN148 4.3 28.0 1.0 C4N A:NAD302 4.3 20.1 1.0 OE1 A:GLN148 4.4 24.9 1.0 CD A:GLN148 4.5 31.3 1.0 C5N A:NAD302 4.5 21.1 1.0 F09 A:QFZ301 4.8 31.8 1.0 F07 A:QFZ301 4.8 23.5 1.0 CE2 A:TYR154 4.8 17.7 1.0 CD2 A:HIS93 4.8 20.5 1.0 OD1 A:ASN186 4.8 21.2 1.0 N A:VAL143 4.8 19.2 1.0 CB A:SER141 4.8 19.5 1.0 O A:GLY185 4.9 28.2 1.0

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