Fluorine in PDB 3rlj: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22, PDB code: 3rlj was solved by C.E.Bohl, C.B.Duke, A.Jones, J.T.Dalton, D.D.Miller, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.79 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.742, 66.795, 69.374, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 26.5

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22 (pdb code 3rlj). 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 Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22, PDB code: 3rlj:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22


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 Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:21.1 occ:1.00 F1 A:RLJ1 0.0 21.1 1.0 C7 A:RLJ1 1.3 20.8 1.0 F3 A:RLJ1 2.1 19.7 1.0 F2 A:RLJ1 2.1 20.3 1.0 C4 A:RLJ1 2.4 19.2 1.0 C6 A:RLJ1 2.7 19.3 1.0 CD1 A:LEU873 3.4 18.7 1.0 C3 A:RLJ1 3.6 17.9 1.0 SD A:MET787 3.9 17.1 1.0 CE2 A:PHE764 4.0 14.9 1.0 CE A:MET787 4.0 14.8 1.0 CG2 A:VAL746 4.0 15.3 1.0 O10 A:RLJ1 4.0 22.2 1.0 C5 A:RLJ1 4.1 20.6 1.0 SD A:MET742 4.2 19.8 1.0 C8 A:RLJ1 4.3 18.3 1.0 CD2 A:LEU873 4.5 15.8 1.0 CG A:LEU873 4.5 18.6 1.0 CD2 A:PHE764 4.7 14.1 1.0 C2 A:RLJ1 4.8 19.5 1.0 CA A:VAL746 4.9 13.1 1.0 C10 A:RLJ1 4.9 21.2 1.0 N9 A:RLJ1 4.9 22.7 1.0 C1 A:RLJ1 4.9 18.9 1.0 CZ A:PHE764 5.0 14.4 1.0 N8 A:RLJ1 5.0 17.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22


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 Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:20.3 occ:1.00 F2 A:RLJ1 0.0 20.3 1.0 C7 A:RLJ1 1.3 20.8 1.0 F1 A:RLJ1 2.1 21.1 1.0 F3 A:RLJ1 2.2 19.7 1.0 C4 A:RLJ1 2.3 19.2 1.0 C3 A:RLJ1 3.1 17.9 1.0 N A:VAL746 3.2 13.6 1.0 CB A:MET745 3.2 15.2 1.0 C6 A:RLJ1 3.2 19.3 1.0 C A:MET745 3.3 14.2 1.0 C8 A:RLJ1 3.3 18.3 1.0 CG2 A:VAL746 3.4 15.3 1.0 CA A:VAL746 3.5 13.1 1.0 O A:MET745 3.7 14.7 1.0 O A:MET742 3.8 12.2 1.0 N8 A:RLJ1 3.9 17.6 1.0 CA A:MET745 3.9 14.4 1.0 SD A:MET742 4.1 19.8 1.0 CB A:VAL746 4.1 14.1 1.0 CE A:MET745 4.2 14.3 1.0 C2 A:RLJ1 4.4 19.5 1.0 C5 A:RLJ1 4.5 20.6 1.0 CG A:MET745 4.5 14.9 1.0 CD1 A:LEU873 4.6 18.7 1.0 SD A:MET745 4.7 16.4 1.0 N A:MET745 4.8 14.3 1.0 C A:MET742 4.8 13.1 1.0 SD A:MET787 4.9 17.1 1.0 C1 A:RLJ1 4.9 18.9 1.0 C A:VAL746 4.9 12.9 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22


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 Androgen Receptor Ligand Binding Domain in Complex with Sarm S-22 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.7 occ:1.00 F3 A:RLJ1 0.0 19.7 1.0 C7 A:RLJ1 1.3 20.8 1.0 F1 A:RLJ1 2.1 21.1 1.0 F2 A:RLJ1 2.2 20.3 1.0 C4 A:RLJ1 2.4 19.2 1.0 C8 A:RLJ1 2.8 18.3 1.0 C3 A:RLJ1 2.9 17.9 1.0 N8 A:RLJ1 3.2 17.6 1.0 CE2 A:PHE764 3.3 14.9 1.0 CD2 A:PHE764 3.6 14.1 1.0 C6 A:RLJ1 3.6 19.3 1.0 CB A:MET749 3.8 17.5 1.0 CG A:MET749 3.8 14.1 1.0 CE A:MET749 3.9 12.7 1.0 SD A:MET787 4.0 17.1 1.0 O A:MET745 4.0 14.7 1.0 CA A:VAL746 4.2 13.1 1.0 C2 A:RLJ1 4.3 19.5 1.0 C A:MET745 4.3 14.2 1.0 N A:VAL746 4.4 13.6 1.0 CZ A:PHE764 4.5 14.4 1.0 CG2 A:VAL746 4.6 15.3 1.0 CE A:MET787 4.6 14.8 1.0 SD A:MET749 4.7 17.4 1.0 C5 A:RLJ1 4.7 20.6 1.0 CB A:MET745 4.8 15.2 1.0 CG A:PHE764 4.8 15.0 1.0

C.B.Duke, A.Jones, C.E.Bohl, J.T.Dalton, D.D.Miller. Unexpected Binding Orientation of Bulky-B-Ring Anti-Androgens and Implications For Future Drug Targets. J.Med.Chem. V. 54 3973 2011.
ISSN: ISSN 0022-2623
PubMed: 21506597
DOI: 10.1021/JM2000097