Fluorine in PDB 5o42: 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor.

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone Inhibitor., PDB code: 5o42 was solved by N.Bertoletti, A.Heine, F.Braun, G.Klebe, S.Marchais-Oberwinkler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.69 / 1.76
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.461, 91.461, 133.087, 90.00, 90.00, 90.00
R / Rfree (%)	14.6 / 19.1

The structure of 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone 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 2,6-Pyridinketone Inhibitor. (pdb code 5o42). 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 2,6-Pyridinketone Inhibitor., PDB code: 5o42:
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 2,6-Pyridinketone 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 2,6-Pyridinketone Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:17.4 occ:1.00 F07 A:9JW304 0.0 17.4 1.0 C06 A:9JW304 1.4 15.0 1.0 C08 A:9JW304 2.4 16.9 1.0 C05 A:9JW304 2.4 17.6 1.0 HG13 A:VAL143 2.5 19.9 1.0 HG A:SER141 2.7 19.4 1.0 O09 A:9JW304 2.8 16.2 1.0 OG A:SER141 2.9 16.2 1.0 HA2 A:GLY185 3.2 22.6 1.0 H A:VAL143 3.4 18.7 1.0 CG1 A:VAL143 3.4 16.6 1.0 HG11 A:VAL143 3.5 19.9 1.0 HB3 A:LEU142 3.6 17.8 1.0 HG22 A:VAL143 3.6 22.9 1.0 C04 A:9JW304 3.6 21.1 1.0 C10 A:9JW304 3.7 13.9 1.0 O A:PRO184 3.7 12.9 1.0 C5N A:NAD301 3.7 23.2 1.0 C4N A:NAD301 3.8 17.1 1.0 HG12 A:VAL143 4.0 19.9 1.0 H A:LEU142 4.0 16.9 1.0 CA A:GLY185 4.0 18.9 1.0 N A:VAL143 4.1 15.6 1.0 C A:GLY185 4.1 16.4 1.0 C03 A:9JW304 4.1 14.2 1.0 CB A:SER141 4.2 16.5 1.0 O A:GLY185 4.2 27.4 1.0 CG2 A:VAL143 4.2 19.1 1.0 HB2 A:SER141 4.3 19.8 1.0 CB A:VAL143 4.3 13.9 1.0 HG21 A:VAL143 4.3 22.9 1.0 N A:LEU142 4.4 14.1 1.0 HE2 A:TYR154 4.4 19.0 1.0 CB A:LEU142 4.5 14.8 1.0 C A:PRO184 4.6 14.5 1.0 HA3 A:GLY185 4.6 22.6 1.0 HA A:SER141 4.7 19.9 1.0 N A:ASN186 4.7 17.4 1.0 HE22 A:GLN148 4.8 30.8 1.0 HB3 A:SER141 4.8 19.8 1.0 N A:GLY185 4.8 17.8 1.0 CA A:VAL143 4.8 14.0 1.0 CA A:LEU142 4.8 14.7 1.0 HD23 A:LEU142 4.9 25.0 1.0 C6N A:NAD301 4.9 14.8 1.0 C A:LEU142 4.9 15.0 1.0 CA A:SER141 4.9 16.6 1.0 HB2 A:LEU142 4.9 17.8 1.0 H A:ASN186 5.0 20.9 1.0 NE2 A:GLN148 5.0 25.7 1.0

Fluorine binding site 2 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal 2,6-Pyridinketone 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 2,6-Pyridinketone Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:31.4 occ:1.00 F23 A:9JW304 0.0 31.4 1.0 C22 A:9JW304 1.4 28.1 1.0 C16 A:9JW304 2.3 23.7 1.0 C20 A:9JW304 2.4 24.2 1.0 C15 A:9JW304 2.7 26.9 1.0 O21 A:9JW304 2.8 30.0 1.0 HE21 A:GLN148 2.8 30.8 1.0 NE2 A:GLN148 3.2 25.7 1.0 C14 A:9JW304 3.2 17.9 1.0 HE22 A:GLN148 3.3 30.8 1.0 O A:HOH488 3.4 25.2 1.0 N24 A:9JW304 3.4 21.0 1.0 C17 A:9JW304 3.6 22.1 1.0 C19 A:9JW304 3.7 17.5 1.0 CD A:GLN148 3.9 28.8 1.0 HG2 A:GLN148 4.1 22.9 1.0 C18 A:9JW304 4.1 26.2 1.0 HG3 A:GLN148 4.2 22.9 1.0 C13 A:9JW304 4.3 18.3 1.0 CG A:GLN148 4.3 19.1 1.0 C11 A:9JW304 4.4 18.4 1.0 C12 A:9JW304 4.8 17.9 1.0 OE1 A:GLN148 4.8 18.5 1.0

F.Braun, N.Bertoletti, G.Moller, J.Adamski, M.Frotscher, N.Guragossian, P.A.Madeira Girio, M.Le Borgne, L.Ettouati, P.Falson, S.Muller, G.Vollmer, A.Heine, G.Klebe, S.Marchais-Oberwinkler. Structure-Based Design and Profiling of Novel 17 Beta-HSD14 Inhibitors. Eur J Med Chem V. 155 61 2018.
ISSN: ISSN 1768-3254
PubMed: 29859505
DOI: 10.1016/J.EJMECH.2018.05.029