Fluorine in PDB 5o6o: 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: 5o6o 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)	45.69 / 1.45
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.371, 91.371, 133.290, 90.00, 90.00, 90.00
R / Rfree (%)	15.2 / 16.7

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 5o6o). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 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: 5o6o:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 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:23.2 occ:1.00 F23 A:9MB304 0.0 23.2 1.0 C22 A:9MB304 1.4 23.3 1.0 C21 A:9MB304 2.4 20.6 1.0 C02 A:9MB304 2.4 19.1 1.0 HG13 A:VAL143 2.6 19.0 1.0 HG A:SER141 2.7 17.0 1.0 OG A:SER141 2.8 14.1 1.0 O01 A:9MB304 2.8 17.3 1.0 HA2 A:GLY185 3.2 15.2 1.0 H A:VAL143 3.3 13.9 1.0 CG1 A:VAL143 3.4 15.8 1.0 HB3 A:LEU142 3.5 14.6 1.0 HG11 A:VAL143 3.6 19.0 1.0 HG22 A:VAL143 3.6 19.9 1.0 O A:PRO184 3.6 10.4 1.0 C5N A:NAD301 3.7 11.8 1.0 C20 A:9MB304 3.7 23.3 1.0 C03 A:9MB304 3.7 18.6 1.0 C4N A:NAD301 3.8 12.1 1.0 H A:LEU142 3.8 11.6 1.0 N A:VAL143 4.0 11.6 1.0 HG12 A:VAL143 4.0 19.0 1.0 CA A:GLY185 4.1 12.7 1.0 C A:GLY185 4.1 13.4 1.0 O A:GLY185 4.2 18.6 1.0 CB A:SER141 4.2 11.9 1.0 C04 A:9MB304 4.2 27.0 1.0 N A:LEU142 4.2 9.7 1.0 CG2 A:VAL143 4.2 16.6 1.0 CB A:VAL143 4.3 13.1 1.0 HG21 A:VAL143 4.3 19.9 1.0 HB2 A:SER141 4.4 14.3 1.0 CB A:LEU142 4.5 12.1 1.0 HH A:TYR154 4.5 15.5 1.0 HE2 A:TYR154 4.5 14.1 1.0 C A:PRO184 4.5 12.4 1.0 HA A:SER141 4.6 11.4 1.0 CA A:LEU142 4.7 12.6 1.0 HA3 A:GLY185 4.7 15.2 1.0 HB3 A:SER141 4.8 14.3 1.0 CA A:VAL143 4.8 10.6 1.0 N A:ASN186 4.8 15.9 1.0 N A:GLY185 4.8 12.4 1.0 CA A:SER141 4.8 9.5 1.0 C6N A:NAD301 4.8 10.7 1.0 C A:LEU142 4.8 11.7 1.0 HE22 A:GLN148 4.8 27.7 1.0 C A:SER141 4.8 9.8 1.0 HD23 A:LEU142 4.9 17.6 1.0 HB2 A:LEU142 4.9 14.6 1.0

Fluorine binding site 2 out of 3 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:28.6 occ:0.47 F18 A:9MB304 0.0 28.6 0.5 C12 A:9MB304 0.6 27.4 0.4 C11 A:9MB304 1.2 26.5 0.4 C17 A:9MB304 1.4 24.8 0.5 C13 A:9MB304 1.6 23.8 0.4 C17 A:9MB304 2.2 29.0 0.4 C10 A:9MB304 2.2 25.7 0.4 C15 A:9MB304 2.4 22.5 0.5 C11 A:9MB304 2.4 29.2 0.5 C14 A:9MB304 2.4 22.9 0.4 N19 A:9MB304 2.6 24.2 0.4 C15 A:9MB304 2.6 24.9 0.4 O16 A:9MB304 2.7 19.0 0.5 C10 A:9MB304 2.7 26.7 0.5 HE1 A:HIS93 2.8 18.5 1.0 CE1 A:HIS93 2.9 15.4 1.0 N19 A:9MB304 2.9 22.1 0.5 NE2 A:HIS93 3.3 13.5 1.0 HD13 A:LEU195 3.3 30.5 1.0 C09 A:9MB304 3.3 23.9 0.4 F18 A:9MB304 3.4 31.9 0.4 HE2 A:HIS93 3.5 16.2 1.0 ND1 A:HIS93 3.5 14.0 1.0 HG3 A:PRO96 3.6 30.5 1.0 C14 A:9MB304 3.6 30.4 0.5 C12 A:9MB304 3.6 31.7 0.5 HD22 A:LEU195 3.7 45.3 1.0 C09 A:9MB304 3.7 23.5 0.5 HD1 A:HIS93 3.8 16.8 1.0 HE22 A:GLN148 3.9 27.7 1.0 C06 A:9MB304 3.9 25.4 0.4 HD3 A:PRO96 3.9 27.1 1.0 C06 A:9MB304 4.0 25.3 0.5 O16 A:9MB304 4.0 27.6 0.4 CD2 A:HIS93 4.0 13.0 1.0 C13 A:9MB304 4.1 34.5 0.5 NE2 A:GLN148 4.1 23.1 1.0 CD1 A:LEU195 4.2 25.4 1.0 CG A:HIS93 4.2 13.6 1.0 HD11 A:LEU195 4.2 30.5 1.0 O A:PRO94 4.3 14.6 1.0 OE1 A:GLN148 4.4 15.6 1.0 CD A:GLN148 4.4 19.6 1.0 HA A:PRO96 4.4 16.7 1.0 CG A:PRO96 4.4 25.4 1.0 HB2 A:ALA151 4.4 14.6 1.0 CD2 A:LEU195 4.4 37.8 1.0 HD21 A:LEU195 4.5 45.3 1.0 C08 A:9MB304 4.5 23.5 0.4 CD A:PRO96 4.5 22.6 1.0 HE21 A:GLN148 4.6 27.7 1.0 C08 A:9MB304 4.6 23.1 0.5 N A:PRO96 4.6 17.6 1.0 O A:HOH489 4.7 13.8 1.0 C07 A:9MB304 4.7 24.1 0.4 HD2 A:HIS93 4.7 15.6 1.0 C07 A:9MB304 4.7 23.9 0.5 HB3 A:LEU195 4.8 28.2 1.0 O05 A:9MB304 4.8 27.0 1.0 HD12 A:LEU195 4.8 30.5 1.0 CG A:LEU195 4.9 29.0 1.0 CA A:PRO96 4.9 13.9 1.0 HE3 A:MET199 5.0 64.3 1.0 HA A:PRO95 5.0 22.3 1.0

Fluorine binding site 3 out of 3 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 3 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:31.9 occ:0.37 F18 A:9MB304 0.0 31.9 0.4 C12 A:9MB304 0.5 31.7 0.5 C11 A:9MB304 1.2 29.2 0.5 C17 A:9MB304 1.4 29.0 0.4 C13 A:9MB304 1.5 34.5 0.5 C17 A:9MB304 2.1 24.8 0.5 C10 A:9MB304 2.3 26.7 0.5 C14 A:9MB304 2.4 30.4 0.5 C11 A:9MB304 2.4 26.5 0.4 C15 A:9MB304 2.4 24.9 0.4 C15 A:9MB304 2.6 22.5 0.5 HE21 A:GLN148 2.7 27.7 1.0 C10 A:9MB304 2.7 25.7 0.4 O16 A:9MB304 2.8 27.6 0.4 NE2 A:GLN148 3.0 23.1 1.0 N19 A:9MB304 3.1 22.1 0.5 HE22 A:GLN148 3.2 27.7 1.0 C09 A:9MB304 3.2 23.5 0.5 C09 A:9MB304 3.2 23.9 0.4 F18 A:9MB304 3.4 28.6 0.5 N19 A:9MB304 3.4 24.2 0.4 O A:HOH504 3.4 28.8 1.0 C12 A:9MB304 3.6 27.4 0.4 C14 A:9MB304 3.7 22.9 0.4 CD A:GLN148 3.8 19.6 1.0 O16 A:9MB304 4.0 19.0 0.5 HG3 A:GLN148 4.0 21.6 1.0 HG2 A:GLN148 4.1 21.6 1.0 C13 A:9MB304 4.1 23.8 0.4 C08 A:9MB304 4.2 23.5 0.4 CG A:GLN148 4.2 18.1 1.0 C06 A:9MB304 4.3 25.3 0.5 C06 A:9MB304 4.3 25.4 0.4 C08 A:9MB304 4.4 23.1 0.5 OE1 A:GLN148 4.7 15.6 1.0 C07 A:9MB304 4.7 24.1 0.4 C07 A:9MB304 4.8 23.9 0.5 HE2 A:HIS93 5.0 16.2 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