Fluorine in PDB 3b68: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-4

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-4, PDB code: 3b68 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)	23.75 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.725, 66.575, 68.644, 90.00, 90.00, 90.00
R / Rfree (%)	23.4 / 27.4

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm S-4 (pdb code 3b68). 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-4, PDB code: 3b68:
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-4


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-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.6 occ:1.00 F2 A:B681 0.0 19.6 1.0 C7 A:B681 1.3 18.8 1.0 F3 A:B681 2.1 19.5 1.0 F1 A:B681 2.2 18.5 1.0 C4 A:B681 2.4 18.1 1.0 O1 A:B681 2.6 23.7 1.0 N A:VAL746 3.1 14.6 1.0 C3 A:B681 3.1 19.5 1.0 CB A:MET745 3.2 12.2 1.0 N8 A:B681 3.2 18.1 1.0 C A:MET745 3.3 14.1 1.0 C5 A:B681 3.3 16.8 1.0 CA A:VAL746 3.4 13.8 1.0 CG2 A:VAL746 3.5 13.5 1.0 O A:MET745 3.6 16.6 1.0 CA A:MET745 3.9 14.6 1.0 O A:MET742 4.0 14.2 1.0 CB A:VAL746 4.1 15.2 1.0 CE A:MET745 4.2 7.8 1.0 C2 A:B681 4.4 18.1 1.0 CG A:MET745 4.5 14.0 1.0 SD A:MET742 4.5 17.1 1.0 C6 A:B681 4.6 19.0 1.0 O2 A:B681 4.6 23.0 1.0 SD A:MET787 4.7 16.0 1.0 CD1 A:LEU873 4.7 18.3 1.0 SD A:MET745 4.7 13.6 1.0 CB A:MET749 4.7 14.8 1.0 C A:VAL746 4.7 13.9 1.0 N A:MET745 4.8 15.5 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-4


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-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.5 occ:1.00 F1 A:B681 0.0 18.5 1.0 C7 A:B681 1.3 18.8 1.0 F3 A:B681 2.1 19.5 1.0 F2 A:B681 2.2 19.6 1.0 C4 A:B681 2.4 18.1 1.0 O1 A:B681 2.4 23.7 1.0 N8 A:B681 3.0 18.1 1.0 C3 A:B681 3.0 19.5 1.0 CE2 A:PHE764 3.2 14.8 1.0 C5 A:B681 3.5 16.8 1.0 CD2 A:PHE764 3.5 15.7 1.0 CE A:MET749 3.5 12.2 1.0 SD A:MET787 3.8 16.0 1.0 CG A:MET749 3.9 13.4 1.0 CB A:MET749 3.9 14.8 1.0 CE A:MET787 4.1 16.4 1.0 CZ A:PHE764 4.2 16.1 1.0 O2 A:B681 4.3 23.0 1.0 C2 A:B681 4.3 18.1 1.0 CA A:VAL746 4.4 13.8 1.0 O A:MET745 4.5 16.6 1.0 SD A:MET749 4.6 17.2 1.0 N A:VAL746 4.6 14.6 1.0 CG2 A:VAL746 4.6 13.5 1.0 C A:MET745 4.6 14.1 1.0 C6 A:B681 4.7 19.0 1.0 CG A:PHE764 4.7 15.1 1.0 CB A:MET745 5.0 12.2 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-4


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-4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.5 occ:1.00 F3 A:B681 0.0 19.5 1.0 C7 A:B681 1.3 18.8 1.0 F1 A:B681 2.1 18.5 1.0 F2 A:B681 2.1 19.6 1.0 C4 A:B681 2.4 18.1 1.0 C5 A:B681 2.7 16.8 1.0 CD1 A:LEU873 3.3 18.3 1.0 C3 A:B681 3.7 19.5 1.0 SD A:MET787 3.9 16.0 1.0 CG2 A:VAL746 4.0 13.5 1.0 O10 A:B681 4.0 21.2 1.0 O1 A:B681 4.0 23.7 1.0 SD A:MET742 4.1 17.1 1.0 CE A:MET787 4.1 16.4 1.0 C6 A:B681 4.1 19.0 1.0 CE2 A:PHE764 4.2 14.8 1.0 N8 A:B681 4.3 18.1 1.0 CD2 A:LEU873 4.5 17.7 1.0 CG A:LEU873 4.5 17.2 1.0 C2 A:B681 4.8 18.1 1.0 CA A:VAL746 4.8 13.8 1.0 C10 A:B681 4.9 19.6 1.0 CD2 A:PHE764 4.9 15.7 1.0 N9 A:B681 4.9 20.4 1.0 N A:VAL746 4.9 14.6 1.0 C1 A:B681 5.0 20.0 1.0 CE A:MET780 5.0 30.0 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