Fluorine in PDB 6g4l: 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex with A Non-Steroidal Inhibitor

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex with A Non-Steroidal Inhibitor, PDB code: 6g4l was solved by M.Badran, G.Klebe, A.Heine, S.Marchais-Oberwinkler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.21 / 1.44
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	91.423, 91.423, 132.141, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 17.9

The structure of 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A 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 Mutant Y253A in Complex with A Non-Steroidal Inhibitor (pdb code 6g4l). 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 Type 14 Mutant Y253A in Complex with A Non-Steroidal Inhibitor, PDB code: 6g4l:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A 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 Mutant Y253A in Complex with A Non-Steroidal Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:17.3 occ:0.56 F A:F45304 0.0 17.3 0.6 F A:F45304 0.3 16.1 0.4 C13 A:F45304 1.1 15.2 0.4 C13 A:F45304 1.4 13.4 0.6 C14 A:F45304 2.1 15.6 0.4 C12 A:F45304 2.2 13.9 0.4 C14 A:F45304 2.3 15.9 0.6 C12 A:F45304 2.4 16.5 0.6 O2 A:F45304 2.5 15.5 0.4 HG13 A:VAL143 2.7 22.6 1.0 HG A:SER141 2.7 18.0 1.0 O2 A:F45304 2.7 15.0 0.6 OG A:SER141 2.9 15.0 1.0 HA2 A:GLY185 3.3 17.8 1.0 C15 A:F45304 3.3 16.1 0.4 C11 A:F45304 3.4 18.7 0.4 HG11 A:VAL143 3.5 22.6 1.0 CG1 A:VAL143 3.5 18.8 1.0 C1 A:DMS305 3.5 23.9 0.7 C11 A:F45304 3.6 15.4 0.6 C15 A:F45304 3.6 14.2 0.6 C5N A:NAD301 3.6 14.8 1.0 C4N A:NAD301 3.7 13.6 1.0 H A:VAL143 3.7 17.3 1.0 O A:PRO184 3.8 13.7 1.0 HG22 A:VAL143 3.8 20.9 1.0 C10 A:F45304 3.9 14.2 0.4 HB3 A:LEU142 3.9 17.9 1.0 O A:GLY185 4.0 16.7 1.0 C A:GLY185 4.0 16.5 1.0 HG12 A:VAL143 4.1 22.6 1.0 CA A:GLY185 4.1 14.8 1.0 C10 A:F45304 4.1 17.3 0.6 H A:LEU142 4.2 16.1 1.0 CB A:SER141 4.2 14.2 1.0 HH A:TYR154 4.3 17.1 1.0 HG21 A:VAL143 4.4 20.9 1.0 HB2 A:SER141 4.4 17.1 1.0 HE2 A:TYR154 4.4 16.7 1.0 CG2 A:VAL143 4.4 17.4 1.0 N A:VAL143 4.4 14.4 1.0 HE22 A:GLN148 4.4 24.0 1.0 CB A:VAL143 4.5 15.8 1.0 N A:LEU142 4.6 13.4 1.0 C A:PRO184 4.6 14.4 1.0 N A:ASN186 4.6 16.1 1.0 HA A:ASN186 4.7 17.9 1.0 C6N A:NAD301 4.7 14.1 1.0 HA A:SER141 4.7 17.4 1.0 HA3 A:GLY185 4.8 17.8 1.0 C3N A:NAD301 4.8 13.6 1.0 NE2 A:GLN148 4.8 20.0 1.0 HB3 A:SER141 4.8 17.1 1.0 N A:GLY185 4.9 14.5 1.0 CB A:LEU142 4.9 14.9 1.0 O7N A:NAD301 4.9 15.5 1.0 HE21 A:GLN148 4.9 24.0 1.0 H A:ASN186 5.0 19.4 1.0 CA A:SER141 5.0 14.5 1.0 S A:DMS305 5.0 25.3 0.7

Fluorine binding site 2 out of 2 in the 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A 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 Type 14 Mutant Y253A in Complex with A Non-Steroidal Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F304 b:16.1 occ:0.44 F A:F45304 0.0 16.1 0.4 F A:F45304 0.3 17.3 0.6 C13 A:F45304 1.4 15.2 0.4 C13 A:F45304 1.6 13.4 0.6 C14 A:F45304 2.3 15.6 0.4 C12 A:F45304 2.4 13.9 0.4 C12 A:F45304 2.5 16.5 0.6 C14 A:F45304 2.6 15.9 0.6 HG13 A:VAL143 2.6 22.6 1.0 O2 A:F45304 2.7 15.5 0.4 HG A:SER141 2.8 18.0 1.0 O2 A:F45304 2.9 15.0 0.6 OG A:SER141 3.0 15.0 1.0 HA2 A:GLY185 3.1 17.8 1.0 C1 A:DMS305 3.4 23.9 0.7 CG1 A:VAL143 3.5 18.8 1.0 HG11 A:VAL143 3.5 22.6 1.0 H A:VAL143 3.6 17.3 1.0 O A:PRO184 3.6 13.7 1.0 C15 A:F45304 3.6 16.1 0.4 C11 A:F45304 3.6 18.7 0.4 C5N A:NAD301 3.7 14.8 1.0 HB3 A:LEU142 3.7 17.9 1.0 C4N A:NAD301 3.7 13.6 1.0 C11 A:F45304 3.8 15.4 0.6 HG22 A:VAL143 3.9 20.9 1.0 C15 A:F45304 3.9 14.2 0.6 CA A:GLY185 3.9 14.8 1.0 C A:GLY185 3.9 16.5 1.0 O A:GLY185 4.0 16.7 1.0 HG12 A:VAL143 4.0 22.6 1.0 H A:LEU142 4.0 16.1 1.0 C10 A:F45304 4.1 14.2 0.4 CB A:SER141 4.3 14.2 1.0 N A:VAL143 4.3 14.4 1.0 C10 A:F45304 4.3 17.3 0.6 HB2 A:SER141 4.4 17.1 1.0 C A:PRO184 4.4 14.4 1.0 N A:LEU142 4.5 13.4 1.0 CG2 A:VAL143 4.5 17.4 1.0 CB A:VAL143 4.5 15.8 1.0 HG21 A:VAL143 4.5 20.9 1.0 N A:ASN186 4.5 16.1 1.0 HH A:TYR154 4.5 17.1 1.0 HA3 A:GLY185 4.5 17.8 1.0 HE2 A:TYR154 4.6 16.7 1.0 HE22 A:GLN148 4.6 24.0 1.0 CB A:LEU142 4.6 14.9 1.0 N A:GLY185 4.7 14.5 1.0 HA A:SER141 4.7 17.4 1.0 HA A:ASN186 4.7 17.9 1.0 H A:ASN186 4.8 19.4 1.0 C6N A:NAD301 4.8 14.1 1.0 S A:DMS305 4.8 25.3 0.7 HB3 A:SER141 4.9 17.1 1.0 C3N A:NAD301 4.9 13.6 1.0 O A:DMS305 4.9 27.8 0.7 CA A:SER141 4.9 14.5 1.0 NE2 A:GLN148 5.0 20.0 1.0 HD23 A:LEU142 5.0 19.8 1.0 CA A:LEU142 5.0 12.4 1.0 CA A:VAL143 5.0 13.9 1.0

M.Badran, A.Merabet, F.Braun, N.Bertoletti, S.Marchais-Oberwinkler, A.Heine, A.Klebe. 17BETA-Hydroxysteroid Dehydrogenase Type 14 Mutant Y253A in Complex with A Non-Steroidal Inhibitor To Be Published.