Fluorine in PDB 3b5r: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31, PDB code: 3b5r 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)	22.00 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.889, 66.803, 69.159, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 27.2

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31 (pdb code 3b5r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31, PDB code: 3b5r:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31


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 C-31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:27.3 occ:1.00 F20 A:B5R1 0.0 27.3 1.0 C20 A:B5R1 1.3 21.4 1.0 C21 A:B5R1 2.3 22.8 1.0 C19 A:B5R1 2.4 18.9 1.0 CL19 A:B5R1 3.1 11.8 1.0 CG2 A:VAL903 3.2 16.7 1.0 CG1 A:ILE899 3.5 14.1 1.0 CD2 A:HIS874 3.6 15.3 1.0 C16 A:B5R1 3.6 23.4 1.0 C18 A:B5R1 3.7 20.7 1.0 CB A:THR877 3.9 15.2 1.0 CG2 A:THR877 4.0 12.8 1.0 CD1 A:ILE899 4.1 11.2 1.0 C17 A:B5R1 4.1 20.8 1.0 OG1 A:THR877 4.3 19.0 1.0 CB A:VAL903 4.3 14.5 1.0 CA A:HIS874 4.4 14.5 1.0 CB A:ILE899 4.4 13.3 1.0 NE2 A:HIS874 4.4 17.1 1.0 CG2 A:ILE899 4.4 14.3 1.0 CG1 A:VAL903 4.4 16.6 1.0 CE A:MET742 4.5 18.7 1.0 CG A:HIS874 4.5 17.1 1.0 O A:HIS874 4.6 14.8 1.0 CA A:ILE899 4.7 14.6 1.0 O14 A:B5R1 4.7 26.5 1.0 CB A:HIS874 4.9 14.5 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31


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 C-31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.5 occ:1.00 F2 A:B5R1 0.0 19.5 1.0 C7 A:B5R1 1.3 16.7 1.0 F1 A:B5R1 2.1 18.8 1.0 F3 A:B5R1 2.1 19.8 1.0 C4 A:B5R1 2.4 17.1 1.0 C8 A:B5R1 2.8 16.6 1.0 C3 A:B5R1 3.0 15.3 1.0 N8 A:B5R1 3.2 17.8 1.0 CE2 A:PHE764 3.3 11.5 1.0 CD2 A:PHE764 3.6 7.5 1.0 C5 A:B5R1 3.6 15.2 1.0 CB A:MET749 3.6 11.3 1.0 CG A:MET749 3.6 8.0 1.0 CE A:MET749 3.7 15.4 1.0 SD A:MET787 4.0 12.7 1.0 O A:MET745 4.1 12.0 1.0 CA A:VAL746 4.2 10.6 1.0 C2 A:B5R1 4.3 15.1 1.0 C A:MET745 4.3 11.7 1.0 N A:VAL746 4.4 11.1 1.0 CZ A:PHE764 4.5 9.9 1.0 SD A:MET749 4.5 12.9 1.0 CE A:MET787 4.5 13.3 1.0 CG2 A:VAL746 4.6 10.5 1.0 C6 A:B5R1 4.8 15.7 1.0 CB A:MET745 4.8 12.7 1.0 CG A:PHE764 4.8 9.9 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31


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 C-31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.8 occ:1.00 F1 A:B5R1 0.0 18.8 1.0 C7 A:B5R1 1.3 16.7 1.0 F2 A:B5R1 2.1 19.5 1.0 F3 A:B5R1 2.1 19.8 1.0 C4 A:B5R1 2.4 17.1 1.0 C5 A:B5R1 2.8 15.2 1.0 CD1 A:LEU873 3.5 12.3 1.0 C3 A:B5R1 3.7 15.3 1.0 SD A:MET787 3.7 12.7 1.0 CE2 A:PHE764 3.8 11.5 1.0 CE A:MET787 3.9 13.3 1.0 CG2 A:VAL746 4.1 10.5 1.0 C6 A:B5R1 4.2 15.7 1.0 O10 A:B5R1 4.2 19.3 1.0 C8 A:B5R1 4.3 16.6 1.0 SD A:MET742 4.4 17.8 1.0 CD2 A:PHE764 4.6 7.5 1.0 CG A:LEU873 4.7 11.5 1.0 CD2 A:LEU873 4.7 9.6 1.0 CZ A:PHE764 4.8 9.9 1.0 C2 A:B5R1 4.8 15.1 1.0 CA A:VAL746 4.8 10.6 1.0 CE A:MET749 4.9 15.4 1.0 N A:VAL746 5.0 11.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.8 occ:1.00 F3 A:B5R1 0.0 19.8 1.0 C7 A:B5R1 1.3 16.7 1.0 F1 A:B5R1 2.1 18.8 1.0 F2 A:B5R1 2.1 19.5 1.0 C4 A:B5R1 2.4 17.1 1.0 N A:VAL746 3.2 11.1 1.0 C3 A:B5R1 3.2 15.3 1.0 CB A:MET745 3.3 12.7 1.0 C5 A:B5R1 3.3 15.2 1.0 C A:MET745 3.4 11.7 1.0 C8 A:B5R1 3.4 16.6 1.0 CA A:VAL746 3.5 10.6 1.0 CG2 A:VAL746 3.5 10.5 1.0 O A:MET745 3.8 12.0 1.0 O A:MET742 3.9 9.4 1.0 CA A:MET745 3.9 12.4 1.0 N8 A:B5R1 3.9 17.8 1.0 CB A:VAL746 4.1 11.0 1.0 SD A:MET742 4.2 17.8 1.0 C2 A:B5R1 4.4 15.1 1.0 C6 A:B5R1 4.5 15.7 1.0 CE A:MET745 4.5 13.5 1.0 CG A:MET745 4.5 12.8 1.0 CD1 A:LEU873 4.6 12.3 1.0 SD A:MET787 4.8 12.7 1.0 SD A:MET745 4.8 14.2 1.0 N A:MET745 4.8 10.9 1.0 C A:VAL746 4.8 9.5 1.0 CB A:MET749 4.9 11.3 1.0 C1 A:B5R1 4.9 14.6 1.0 C A:MET742 5.0 9.9 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