Chlorine 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:

Fluorine

(F)

4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with Sarm C-31, PDB code: 3b5r:

Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl1 b:11.8 occ:1.00 CL19 A:B5R1 0.0 11.8 1.0 C19 A:B5R1 1.7 18.9 1.0 C18 A:B5R1 2.7 20.7 1.0 C20 A:B5R1 2.7 21.4 1.0 F20 A:B5R1 3.1 27.3 1.0 O A:HOH101 3.4 17.0 1.0 CG2 A:VAL903 3.6 16.7 1.0 CE3 A:TRP741 3.6 15.5 1.0 NE2 A:HIS874 3.8 17.1 1.0 CG2 A:ILE898 3.8 12.1 1.0 CD2 A:HIS874 4.0 15.3 1.0 C17 A:B5R1 4.0 20.8 1.0 C21 A:B5R1 4.0 22.8 1.0 CZ3 A:TRP741 4.1 16.6 1.0 O A:GLN738 4.2 16.1 1.0 CD2 A:TRP741 4.4 16.2 1.0 C16 A:B5R1 4.5 23.4 1.0 CB A:TRP741 4.9 12.7 1.0 CG1 A:ILE899 4.9 14.1 1.0 CB A:ILE898 5.0 14.2 1.0 CG A:TRP741 5.0 14.7 1.0 CB A:MET742 5.0 12.4 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