Fluorine in PDB 3g0w: Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor

The structure of Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor, PDB code: 3g0w was solved by J.S.Sack, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.84 / 1.95
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.862, 65.739, 69.750, 90.00, 90.00, 90.00
R / Rfree (%)	20 / 23.8

The structure of Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor (pdb code 3g0w). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor, PDB code: 3g0w:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:25.3 occ:1.00 F22 A:LGB1 0.0 25.3 1.0 C21 A:LGB1 1.3 28.1 1.0 F24 A:LGB1 2.2 26.6 1.0 F23 A:LGB1 2.2 29.5 1.0 C8 A:LGB1 2.3 24.3 1.0 C3 A:LGB1 2.9 22.5 1.0 OD1 A:ASN705 3.2 21.4 1.0 O7 A:LGB1 3.5 23.8 1.0 CD1 A:ILE899 3.6 30.7 1.0 CG2 A:THR877 3.6 22.3 1.0 CE2 A:PHE891 3.7 30.7 1.0 O18 A:LGB1 3.8 26.6 1.0 C4 A:LGB1 3.9 24.9 1.0 N2 A:LGB1 4.1 21.7 1.0 CG A:ASN705 4.1 30.1 1.0 CD2 A:PHE891 4.3 29.1 1.0 C6 A:LGB1 4.3 22.5 1.0 CH2 A:TRP741 4.4 33.5 1.0 SD A:MET895 4.4 38.5 1.0 OG1 A:THR877 4.4 26.8 1.0 CA A:ASN705 4.4 22.1 1.0 CG A:MET895 4.6 33.8 1.0 CB A:MET895 4.6 29.5 1.0 CG1 A:ILE899 4.6 27.1 1.0 CB A:THR877 4.7 27.3 1.0 CB A:ASN705 4.7 22.0 1.0 CZ A:PHE891 4.7 28.6 1.0 CZ2 A:TRP741 4.9 32.5 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:29.5 occ:1.00 F23 A:LGB1 0.0 29.5 1.0 C21 A:LGB1 1.3 28.1 1.0 F24 A:LGB1 2.1 26.6 1.0 F22 A:LGB1 2.2 25.3 1.0 C8 A:LGB1 2.4 24.3 1.0 O7 A:LGB1 2.7 23.8 1.0 C3 A:LGB1 2.9 22.5 1.0 CH2 A:TRP741 3.2 33.5 1.0 N2 A:LGB1 3.2 21.7 1.0 C6 A:LGB1 3.3 22.5 1.0 CE A:MET742 3.4 25.1 1.0 CZ2 A:TRP741 3.7 32.5 1.0 OG1 A:THR877 4.0 26.8 1.0 CG2 A:THR877 4.0 22.3 1.0 CZ3 A:TRP741 4.1 32.9 1.0 C4 A:LGB1 4.4 24.9 1.0 N9 A:LGB1 4.4 24.4 1.0 CE A:MET745 4.5 20.8 1.0 CB A:THR877 4.6 27.3 1.0 C1 A:LGB1 4.6 23.1 1.0 CD1 A:ILE899 4.7 30.7 1.0 CE2 A:TRP741 4.8 32.2 1.0 O18 A:LGB1 4.9 26.6 1.0 SD A:MET742 4.9 27.8 1.0 SD A:MET895 4.9 38.5 1.0 OD1 A:ASN705 5.0 21.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Rat Androgen Receptor Ligand Binding Domain Complex with An N-Aryl-Oxazolidin 2-Imine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:26.6 occ:1.00 F24 A:LGB1 0.0 26.6 1.0 C21 A:LGB1 1.3 28.1 1.0 F23 A:LGB1 2.1 29.5 1.0 F22 A:LGB1 2.2 25.3 1.0 C8 A:LGB1 2.3 24.3 1.0 O7 A:LGB1 2.6 23.8 1.0 CA A:GLY708 3.6 20.6 1.0 CZ2 A:TRP741 3.6 32.5 1.0 SD A:MET895 3.6 38.5 1.0 CH2 A:TRP741 3.6 33.5 1.0 C3 A:LGB1 3.6 22.5 1.0 C6 A:LGB1 3.9 22.5 1.0 O A:ASN705 4.0 23.7 1.0 O A:LEU704 4.0 24.4 1.0 CA A:ASN705 4.0 22.1 1.0 C A:GLY708 4.2 25.2 1.0 OD1 A:ASN705 4.2 21.4 1.0 CG A:MET895 4.3 33.8 1.0 N2 A:LGB1 4.3 21.7 1.0 N A:GLY708 4.4 20.7 1.0 C A:ASN705 4.5 24.5 1.0 N A:GLU709 4.5 22.1 1.0 C A:LEU704 4.7 24.2 1.0 C15 A:LGB1 4.7 24.2 1.0 N A:ASN705 4.7 21.1 1.0 O A:GLY708 4.8 23.0 1.0 CE A:MET745 4.8 20.8 1.0 C4 A:LGB1 4.9 24.9 1.0 CE2 A:TRP741 4.9 32.2 1.0 CB A:ASN705 4.9 22.0 1.0 N9 A:LGB1 4.9 24.4 1.0 CG A:ASN705 4.9 30.1 1.0 CZ3 A:TRP741 4.9 32.9 1.0 CB A:MET895 5.0 29.5 1.0

A.A.Nirschl, Y.Zou, S.R.Krystek, J.C.Sutton, L.M.Simpkins, J.A.Lupisella, J.E.Kuhns, R.Seethala, R.Golla, P.G.Sleph, B.C.Beehler, G.J.Grover, D.Egan, A.Fura, V.P.Vyas, Y.X.Li, J.S.Sack, K.F.Kish, Y.An, J.A.Bryson, J.Z.Gougoutas, J.Dimarco, R.Zahler, J.Ostrowski, L.G.Hamann. N-Aryl-Oxazolidin-2-Imine Muscle Selective Androgen Receptor Modulators Enhance Potency Through Pharmacophore Reorientation. J.Med.Chem. V. 52 2794 2009.
ISSN: ISSN 0022-2623
PubMed: 19351168
DOI: 10.1021/JM801583J