Fluorine in PDB 3b66: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-21

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-21, PDB code: 3b66 was solved by C.E.Bohl, D.D.Miller, J.T.Dalton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.98 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.739, 66.597, 69.098, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24.2

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-21 (pdb code 3b66). 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-21, PDB code: 3b66:
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-21


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-21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.2 occ:1.00 F2 A:B661 0.0 17.2 1.0 C7 A:B661 1.3 16.9 1.0 F1 A:B661 2.1 18.7 1.0 F3 A:B661 2.2 20.3 1.0 C4 A:B661 2.4 13.8 1.0 C3 A:B661 3.2 12.0 1.0 N A:VAL746 3.2 11.0 1.0 C5 A:B661 3.2 12.7 1.0 CB A:MET745 3.3 13.8 1.0 CG2 A:VAL746 3.4 11.6 1.0 C8 A:B661 3.4 12.0 1.0 C A:MET745 3.5 12.1 1.0 CA A:VAL746 3.6 11.7 1.0 O A:MET742 3.8 13.4 1.0 O A:MET745 3.9 11.8 1.0 N8 A:B661 4.0 14.8 1.0 CA A:MET745 4.0 11.6 1.0 CB A:VAL746 4.1 13.3 1.0 SD A:MET742 4.2 13.6 1.0 CE A:MET745 4.4 13.1 1.0 C2 A:B661 4.4 11.7 1.0 C6 A:B661 4.5 12.7 1.0 CD1 A:LEU873 4.5 13.3 1.0 CG A:MET745 4.6 12.7 1.0 SD A:MET787 4.8 14.7 1.0 SD A:MET745 4.8 12.6 1.0 C A:MET742 4.9 12.5 1.0 N A:MET745 4.9 11.9 1.0 C1 A:B661 4.9 11.5 1.0 C A:VAL746 4.9 12.1 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-21


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-21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:20.3 occ:1.00 F3 A:B661 0.0 20.3 1.0 C7 A:B661 1.3 16.9 1.0 F1 A:B661 2.1 18.7 1.0 F2 A:B661 2.2 17.2 1.0 C4 A:B661 2.4 13.8 1.0 C8 A:B661 2.8 12.0 1.0 C3 A:B661 2.9 12.0 1.0 N8 A:B661 3.2 14.8 1.0 CE2 A:PHE764 3.4 11.5 1.0 C5 A:B661 3.6 12.7 1.0 CE A:MET749 3.6 15.4 1.0 CD2 A:PHE764 3.6 12.1 1.0 CB A:MET749 3.7 12.7 1.0 CG A:MET749 3.7 12.3 1.0 SD A:MET787 3.9 14.7 1.0 O A:MET745 4.1 11.8 1.0 CA A:VAL746 4.2 11.7 1.0 C2 A:B661 4.3 11.7 1.0 C A:MET745 4.3 12.1 1.0 N A:VAL746 4.4 11.0 1.0 CE A:MET787 4.5 12.9 1.0 CG2 A:VAL746 4.5 11.6 1.0 CZ A:PHE764 4.5 10.2 1.0 SD A:MET749 4.6 14.4 1.0 C6 A:B661 4.8 12.7 1.0 CB A:MET745 4.8 13.8 1.0 CG A:PHE764 4.8 13.1 1.0 CB A:VAL746 5.0 13.3 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-21


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-21 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.7 occ:1.00 F1 A:B661 0.0 18.7 1.0 C7 A:B661 1.3 16.9 1.0 F3 A:B661 2.1 20.3 1.0 F2 A:B661 2.1 17.2 1.0 C4 A:B661 2.4 13.8 1.0 C5 A:B661 2.8 12.7 1.0 CD1 A:LEU873 3.4 13.3 1.0 SD A:MET787 3.7 14.7 1.0 C3 A:B661 3.7 12.0 1.0 CE2 A:PHE764 3.9 11.5 1.0 CE A:MET787 3.9 12.9 1.0 CG2 A:VAL746 4.0 11.6 1.0 C6 A:B661 4.2 12.7 1.0 O10 A:B661 4.2 15.1 1.0 C8 A:B661 4.3 12.0 1.0 SD A:MET742 4.4 13.6 1.0 CD2 A:LEU873 4.4 13.8 1.0 CG A:LEU873 4.5 12.0 1.0 CD2 A:PHE764 4.6 12.1 1.0 C2 A:B661 4.8 11.7 1.0 CA A:VAL746 4.8 11.7 1.0 CZ A:PHE764 4.9 10.2 1.0 CE A:MET749 4.9 15.4 1.0 C1 A:B661 5.0 11.5 1.0

C.E.Bohl, Z.Wu, J.Chen, M.L.Mohler, J.Yang, D.J.Hwang, S.Mustafa, D.D.Miller, C.E.Bell, J.T.Dalton. Effect of B-Ring Substitution Pattern on Binding Mode of Propionamide Selective Androgen Receptor Modulators Bioorg.Med.Chem.Lett. V. 18 5567 2008.
ISSN: ISSN 0960-894X
PubMed: 18805694
DOI: 10.1016/J.BMCL.2008.09.002