Fluorine in PDB 5l7w: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor.

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor., PDB code: 5l7w was solved by N.Bertoletti, F.Braun, 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)	39.66 / 1.76
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.019, 91.019, 132.197, 90.00, 90.00, 90.00
R / Rfree (%)	15 / 19.1

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor. also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Fluorine atom in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor. (pdb code 5l7w). 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 14 Variant T205 in Complex with A Non-Steroidal Inhibitor., PDB code: 5l7w:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor.


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 14 Variant T205 in Complex with A Non-Steroidal Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:35.7 occ:0.87 F1 A:6QU303 0.0 35.7 0.9 C17 A:6QU303 1.3 28.7 0.9 C A:6QU303 2.3 32.7 0.9 C4 A:6QU303 2.3 30.1 0.9 HE1 A:HIS93 2.6 31.0 1.0 O A:6QU303 2.6 27.3 0.9 CE1 A:HIS93 2.8 25.9 1.0 C5 A:6QU303 2.8 28.8 0.9 N A:6QU303 2.9 27.8 0.9 HG3 A:PRO96 3.2 41.4 1.0 NE2 A:HIS93 3.2 25.9 1.0 HD13 A:LEU195 3.3 42.2 1.0 HE2 A:HIS93 3.4 31.1 1.0 ND1 A:HIS93 3.5 23.6 1.0 C3 A:6QU303 3.6 41.5 0.9 C1 A:6QU303 3.6 42.1 0.9 HE22 A:GLN148 3.7 39.6 1.0 HD3 A:PRO96 3.7 39.0 1.0 HD1 A:HIS93 3.8 28.3 1.0 C6 A:6QU303 3.8 23.3 0.9 NE2 A:GLN148 4.0 33.0 1.0 C9 A:6QU303 4.0 20.6 0.9 CG A:PRO96 4.0 34.5 1.0 CD2 A:HIS93 4.1 22.2 1.0 C2 A:6QU303 4.1 52.2 0.9 CG A:HIS93 4.2 25.2 1.0 CD A:PRO96 4.2 32.5 1.0 HA A:PRO96 4.2 29.2 1.0 CD1 A:LEU195 4.3 35.2 1.0 OE1 A:GLN148 4.3 24.3 1.0 CD A:GLN148 4.3 30.5 1.0 HB2 A:ALA151 4.3 20.6 1.0 O A:PRO94 4.3 21.1 1.0 HE21 A:GLN148 4.4 39.6 1.0 HD11 A:LEU195 4.5 42.2 1.0 N A:PRO96 4.5 24.6 1.0 O A:HOH477 4.6 22.9 1.0 HD12 A:LEU195 4.6 42.2 1.0 HG2 A:PRO96 4.7 41.4 1.0 HD22 A:LEU195 4.7 49.3 1.0 C7 A:6QU303 4.7 24.2 0.9 CA A:PRO96 4.7 24.3 1.0 HD2 A:HIS93 4.8 26.6 1.0 C10 A:6QU303 4.8 26.3 0.9 C8 A:6QU303 4.8 20.0 0.9 HB3 A:PRO96 4.9 38.1 1.0 CB A:PRO96 4.9 31.8 1.0 HB3 A:LEU195 4.9 35.4 1.0 HA A:PRO95 5.0 31.5 1.0 HG2 A:GLN148 5.0 25.1 1.0

Fluorine binding site 2 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor.


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 14 Variant T205 in Complex with A Non-Steroidal Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:21.6 occ:0.87 F A:6QU303 0.0 21.6 0.9 C14 A:6QU303 1.3 17.4 0.9 C13 A:6QU303 2.3 22.4 0.9 C15 A:6QU303 2.3 20.0 0.9 HG13 A:VAL143 2.5 30.1 1.0 HG A:SER141 2.7 25.4 1.0 OG A:SER141 2.8 21.2 1.0 O2 A:6QU303 2.8 19.4 0.9 HA2 A:GLY185 3.2 26.9 1.0 H A:VAL143 3.3 18.1 1.0 CG1 A:VAL143 3.4 25.1 1.0 HG22 A:VAL143 3.5 27.1 1.0 HG11 A:VAL143 3.5 30.1 1.0 HB3 A:LEU142 3.6 22.4 1.0 C12 A:6QU303 3.6 24.2 0.9 C16 A:6QU303 3.6 16.8 0.9 O A:PRO184 3.7 16.5 1.0 C5N A:NAD301 3.8 23.7 1.0 H A:LEU142 3.8 23.0 1.0 C4N A:NAD301 3.9 17.8 1.0 N A:VAL143 4.0 15.1 1.0 HG12 A:VAL143 4.0 30.1 1.0 CA A:GLY185 4.1 22.4 1.0 C11 A:6QU303 4.1 23.6 0.9 CB A:SER141 4.1 16.5 1.0 CG2 A:VAL143 4.1 22.6 1.0 C A:GLY185 4.2 24.1 1.0 HG21 A:VAL143 4.2 27.1 1.0 N A:LEU142 4.2 19.1 1.0 CB A:VAL143 4.3 16.4 1.0 O A:GLY185 4.3 29.0 1.0 HB2 A:SER141 4.3 19.8 1.0 HE2 A:TYR154 4.4 25.0 1.0 HH A:TYR154 4.5 21.9 1.0 CB A:LEU142 4.5 18.7 1.0 HA A:SER141 4.6 17.8 1.0 C A:PRO184 4.6 20.0 1.0 HB3 A:SER141 4.7 19.8 1.0 O3 A:6QU303 4.7 19.1 0.9 CA A:VAL143 4.7 14.3 1.0 HA3 A:GLY185 4.7 26.9 1.0 CA A:LEU142 4.7 17.1 1.0 HE22 A:GLN148 4.8 39.6 1.0 CA A:SER141 4.8 14.8 1.0 C A:LEU142 4.8 15.9 1.0 N A:ASN186 4.8 22.5 1.0 N A:GLY185 4.8 20.9 1.0 C A:SER141 4.9 18.1 1.0 HB2 A:LEU142 4.9 22.4 1.0 C6N A:NAD301 4.9 17.1 1.0 HD23 A:LEU142 5.0 27.4 1.0

F.Braun, N.Bertoletti, G.Moller, J.Adamski, T.Steinmetzer, M.Salah, A.S.Abdelsamie, C.J.Van Koppen, A.Heine, G.Klebe, S.Marchais-Oberwinkler. First Structure-Activity Relationship of 17 Beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme. J. Med. Chem. V. 59 10719 2016.
ISSN: ISSN 1520-4804
PubMed: 27933965
DOI: 10.1021/ACS.JMEDCHEM.6B01436