Fluorine in PDB 5l7y: 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: 5l7y 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)	46.31 / 1.91
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.571, 91.571, 132.518, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 16.5

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 5l7y). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the 17BETA-Hydroxysteroid Dehydrogenase 14 Variant T205 in Complex with A Non-Steroidal Inhibitor., PDB code: 5l7y:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 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:28.8 occ:0.80 F1 A:6QO303 0.0 28.8 0.8 C17 A:6QO303 1.3 33.2 0.8 C A:6QO303 2.3 24.1 0.8 C16 A:6QO303 2.4 21.7 0.8 O A:6QO303 2.6 21.8 0.8 HH11 A:ARG27 2.8 14.2 1.0 HH12 A:ARG27 3.1 14.2 1.0 NH1 A:ARG27 3.1 11.9 1.0 O A:HOH583 3.2 41.9 1.0 O A:HOH552 3.3 38.8 1.0 C1 A:6QO303 3.6 23.3 0.8 C15 A:6QO303 3.6 23.5 0.8 O A:HOH523 3.7 17.5 1.0 CZ A:ARG27 4.0 20.0 1.0 C2 A:6QO303 4.1 26.8 0.8 HE A:ARG27 4.4 19.3 1.0 NE A:ARG27 4.5 16.1 1.0 OE1 A:GLU52 4.5 15.8 1.0 HH22 A:ARG27 4.8 20.6 1.0 NH2 A:ARG27 4.8 17.1 1.0 O A:HOH581 4.8 33.4 1.0

Fluorine binding site 2 out of 4 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:28.5 occ:0.80 F A:6QO303 0.0 28.5 0.8 C14 A:6QO303 1.3 35.8 0.8 C13 A:6QO303 2.4 29.5 0.8 C9 A:6QO303 2.4 32.4 0.8 O2 A:6QO303 2.7 28.1 0.8 HB2 A:SER44 2.9 36.0 1.0 C8 A:6QO303 2.9 27.4 0.8 C7 A:6QO303 3.0 31.1 0.8 C10 A:6QO303 3.6 32.2 0.8 C12 A:6QO303 3.6 24.2 0.8 CB A:SER44 3.7 30.0 1.0 HG A:SER44 3.8 51.2 1.0 OG A:SER44 3.9 42.6 1.0 N A:6QO303 4.0 30.8 0.8 C11 A:6QO303 4.1 26.2 0.8 HA2 A:GLY45 4.2 23.1 1.0 C6 A:6QO303 4.2 24.9 0.8 HB3 A:SER44 4.3 36.0 1.0 C A:SER44 4.3 27.8 1.0 N A:GLY45 4.4 15.1 1.0 O A:SER44 4.6 21.9 1.0 H A:GLY45 4.6 18.1 1.0 CA A:SER44 4.6 29.9 1.0 CA A:GLY45 4.7 19.2 1.0 C4 A:6QO303 4.9 28.1 0.8 HA3 A:GLY45 5.0 23.1 1.0

Fluorine binding site 3 out of 4 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 3 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:F304 b:24.1 occ:1.00 F1 A:6QO304 0.0 24.1 1.0 C17 A:6QO304 1.4 23.6 1.0 C16 A:6QO304 2.3 25.3 1.0 C A:6QO304 2.4 24.7 1.0 HG13 A:VAL143 2.6 24.1 1.0 HG A:SER141 2.7 20.1 1.0 OG A:SER141 2.8 16.8 1.0 O A:6QO304 2.8 21.6 1.0 HA2 A:GLY185 3.2 18.4 1.0 H A:VAL143 3.4 14.7 1.0 CG1 A:VAL143 3.4 20.1 1.0 HG11 A:VAL143 3.5 24.1 1.0 C15 A:6QO304 3.6 28.9 1.0 HG22 A:VAL143 3.6 23.9 1.0 HB3 A:LEU142 3.6 16.2 1.0 O A:PRO184 3.6 9.1 1.0 C1 A:6QO304 3.6 21.3 1.0 C5N A:NAD301 3.7 15.1 1.0 C4N A:NAD301 3.8 12.7 1.0 H A:LEU142 3.8 14.5 1.0 CA A:GLY185 4.0 15.3 1.0 HG12 A:VAL143 4.1 24.1 1.0 C2 A:6QO304 4.1 28.8 1.0 N A:VAL143 4.1 12.2 1.0 C A:GLY185 4.1 15.1 1.0 CB A:SER141 4.1 12.8 1.0 O A:GLY185 4.2 18.2 1.0 CG2 A:VAL143 4.2 19.9 1.0 N A:LEU142 4.3 12.1 1.0 HG21 A:VAL143 4.3 23.9 1.0 CB A:VAL143 4.3 12.7 1.0 HH A:TYR154 4.4 17.0 1.0 HB2 A:SER141 4.4 15.4 1.0 HE2 A:TYR154 4.5 18.1 1.0 CB A:LEU142 4.5 13.5 1.0 C A:PRO184 4.5 14.1 1.0 HA A:SER141 4.5 17.2 1.0 HA3 A:GLY185 4.7 18.4 1.0 HB3 A:SER141 4.7 15.4 1.0 N A:GLY185 4.8 16.6 1.0 N A:ASN186 4.8 15.9 1.0 CA A:SER141 4.8 14.4 1.0 CA A:LEU142 4.8 12.2 1.0 C6N A:NAD301 4.8 12.9 1.0 CA A:VAL143 4.9 12.6 1.0 HE22 A:GLN148 4.9 40.9 1.0 C A:SER141 4.9 12.5 1.0 HB2 A:LEU142 4.9 16.2 1.0 C A:LEU142 4.9 13.0 1.0 HD23 A:LEU142 4.9 23.3 1.0

Fluorine binding site 4 out of 4 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 4 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:F304 b:41.5 occ:1.00 F A:6QO304 0.0 41.5 1.0 C14 A:6QO304 1.3 39.1 1.0 C9 A:6QO304 2.3 38.8 1.0 C13 A:6QO304 2.3 41.5 1.0 O2 A:6QO304 2.7 37.4 1.0 C8 A:6QO304 2.7 39.7 1.0 HE1 A:HIS93 2.8 30.3 1.0 N A:6QO304 2.8 33.3 1.0 CE1 A:HIS93 2.9 25.2 1.0 NE2 A:HIS93 3.2 23.6 1.0 HE2 A:HIS93 3.3 28.3 1.0 HD13 A:LEU195 3.3 38.4 1.0 HG3 A:PRO96 3.5 41.2 1.0 ND1 A:HIS93 3.6 23.5 1.0 C10 A:6QO304 3.6 50.6 1.0 C12 A:6QO304 3.6 55.0 1.0 HE22 A:GLN148 3.6 40.9 1.0 C7 A:6QO304 3.8 31.9 1.0 HD1 A:HIS93 3.9 28.2 1.0 C4 A:6QO304 3.9 36.3 1.0 HD3 A:PRO96 3.9 36.7 1.0 NE2 A:GLN148 3.9 34.1 1.0 CD2 A:HIS93 4.0 21.9 1.0 HD22 A:LEU195 4.0 39.0 1.0 C11 A:6QO304 4.1 65.0 1.0 CG A:HIS93 4.2 22.2 1.0 CD1 A:LEU195 4.2 32.0 1.0 HE21 A:GLN148 4.3 40.9 1.0 HD11 A:LEU195 4.3 38.4 1.0 CD A:GLN148 4.3 34.6 1.0 CG A:PRO96 4.4 34.3 1.0 OE1 A:GLN148 4.4 17.6 1.0 O A:PRO94 4.4 16.6 1.0 HA A:PRO96 4.5 29.5 1.0 HB2 A:ALA151 4.5 14.8 1.0 CD A:PRO96 4.5 30.6 1.0 HD2 A:HIS93 4.6 26.2 1.0 C6 A:6QO304 4.6 38.5 1.0 O A:HOH495 4.7 18.6 1.0 C3 A:6QO304 4.7 32.6 1.0 N A:PRO96 4.7 24.1 1.0 C5 A:6QO304 4.7 29.2 1.0 CD2 A:LEU195 4.8 32.5 1.0 HD12 A:LEU195 4.8 38.4 1.0 HB3 A:LEU195 4.8 33.6 1.0 HD21 A:LEU195 4.9 39.0 1.0 CA A:PRO96 5.0 24.6 1.0 HE1 A:MET199 5.0 63.1 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