Fluorine in PDB 5icm: 17BETA-Hydroxysteroid Dehydrogenase Type 14 in Complex with A Non- Steroidal Inhibitor

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 in Complex with A Non- Steroidal Inhibitor, PDB code: 5icm 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)	37.82 / 1.68
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.662, 91.662, 133.909, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / 18.9

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 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 Type 14 in Complex with A Non- Steroidal Inhibitor (pdb code 5icm). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 in Complex with A Non- Steroidal Inhibitor, PDB code: 5icm:

Fluorine binding site 1 out of 1 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 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 Type 14 in Complex with A Non- Steroidal Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:21.8 occ:1.00 F A:F45303 0.0 21.8 1.0 C13 A:F45303 1.4 16.9 1.0 C14 A:F45303 2.4 17.9 1.0 C12 A:F45303 2.4 22.6 1.0 HG13 A:VAL143 2.6 24.8 1.0 HG A:SER141 2.8 21.5 1.0 O2 A:F45303 2.8 20.8 1.0 OG A:SER141 2.9 17.9 1.0 HA2 A:GLY185 3.3 24.6 1.0 CG1 A:VAL143 3.5 20.6 1.0 HG11 A:VAL143 3.5 24.8 1.0 H A:VAL143 3.5 20.2 1.0 C11 A:F45303 3.6 27.4 1.0 C15 A:F45303 3.6 19.2 1.0 C5N A:NAD301 3.7 20.6 1.0 HB3 A:LEU142 3.7 20.6 1.0 C4N A:NAD301 3.7 18.9 1.0 O A:PRO184 3.7 16.4 1.0 HG22 A:VAL143 3.8 27.8 1.0 H A:LEU142 4.0 19.2 1.0 HG12 A:VAL143 4.0 24.8 1.0 CA A:GLY185 4.1 20.5 1.0 C A:GLY185 4.1 20.9 1.0 C10 A:F45303 4.1 24.1 1.0 O A:GLY185 4.2 28.1 1.0 CB A:SER141 4.2 13.6 1.0 N A:VAL143 4.3 16.8 1.0 HB2 A:SER141 4.3 16.3 1.0 HH A:TYR154 4.4 21.0 1.0 N A:LEU142 4.4 16.0 1.0 CG2 A:VAL143 4.4 23.1 1.0 HE2 A:TYR154 4.4 20.0 1.0 CB A:VAL143 4.5 17.4 1.0 HG21 A:VAL143 4.5 27.8 1.0 C A:PRO184 4.6 15.9 1.0 CB A:LEU142 4.6 17.2 1.0 HA A:SER141 4.7 17.6 1.0 N A:ASN186 4.7 20.6 1.0 HE22 A:GLN148 4.7 29.4 1.0 HA3 A:GLY185 4.7 24.6 1.0 N A:GLY185 4.8 17.2 1.0 C6N A:NAD301 4.8 18.9 1.0 HB3 A:SER141 4.8 16.3 1.0 HA A:ASN186 4.9 22.4 1.0 CA A:SER141 4.9 14.7 1.0 C3N A:NAD301 4.9 13.6 1.0 CA A:LEU142 4.9 16.6 1.0 H A:ASN186 5.0 24.7 1.0 HD23 A:LEU142 5.0 25.6 1.0

N.Bertoletti, F.Braun, M.Lepage, G.Moller, J.Adamski, A.Heine, G.Klebe, S.Marchais-Oberwinkler. New Insights Into Human 17 Beta-Hydroxysteroid Dehydrogenase Type 14: First Crystal Structures in Complex with A Steroidal Ligand and with A Potent Nonsteroidal Inhibitor. J.Med.Chem. V. 59 6961 2016.
ISSN: ISSN 0022-2623
PubMed: 27362750
DOI: 10.1021/ACS.JMEDCHEM.6B00293