Fluorine in PDB 2ax9: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with R-3

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with R-3, PDB code: 2ax9 was solved by C.E.Bohl, D.D.Miller, J.Chen, C.E.Bell, J.T.Dalton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.88 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.379, 66.012, 69.055, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 24.9

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with R-3 also contains other interesting chemical elements:

Bromine

(Br)

1 atom

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with R-3 (pdb code 2ax9). 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 R-3, PDB code: 2ax9:
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 R-3


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 R-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:15.2 occ:1.00 F01 A:BHM1 0.0 15.2 1.0 C07 A:BHM1 1.3 14.8 1.0 F03 A:BHM1 2.1 15.6 1.0 F02 A:BHM1 2.2 16.0 1.0 C04 A:BHM1 2.4 14.0 1.0 O02 A:BHM1 2.6 18.3 1.0 N A:VAL746 3.1 11.1 1.0 C03 A:BHM1 3.1 14.6 1.0 CB A:MET745 3.2 13.0 1.0 N08 A:BHM1 3.3 18.4 1.0 C A:MET745 3.3 11.6 1.0 C05 A:BHM1 3.3 11.9 1.0 CA A:VAL746 3.4 10.3 1.0 CG2 A:VAL746 3.4 13.0 1.0 O A:MET745 3.6 11.1 1.0 CA A:MET745 3.9 12.0 1.0 CB A:VAL746 4.0 10.7 1.0 O A:MET742 4.1 6.6 1.0 SD A:MET742 4.3 13.8 1.0 CE A:MET745 4.3 16.8 1.0 C02 A:BHM1 4.4 14.0 1.0 CG A:MET745 4.5 17.2 1.0 C06 A:BHM1 4.6 12.7 1.0 CD1 A:LEU873 4.6 13.7 1.0 O01 A:BHM1 4.6 23.6 1.0 CB A:MET749 4.7 10.9 1.0 SD A:MET787 4.7 13.7 1.0 SD A:MET745 4.7 18.4 1.0 C A:VAL746 4.7 9.9 1.0 N A:MET745 4.9 9.8 1.0

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


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 R-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:16.0 occ:1.00 F02 A:BHM1 0.0 16.0 1.0 C07 A:BHM1 1.3 14.8 1.0 F03 A:BHM1 2.1 15.6 1.0 F01 A:BHM1 2.2 15.2 1.0 C04 A:BHM1 2.4 14.0 1.0 O02 A:BHM1 2.4 18.3 1.0 N08 A:BHM1 2.9 18.4 1.0 C03 A:BHM1 3.0 14.6 1.0 CE2 A:PHE764 3.4 10.1 1.0 CE A:MET749 3.4 11.2 1.0 C05 A:BHM1 3.5 11.9 1.0 CD2 A:PHE764 3.6 10.3 1.0 CG A:MET749 3.6 11.3 1.0 CB A:MET749 3.6 10.9 1.0 SD A:MET787 3.8 13.7 1.0 CE A:MET787 4.2 12.1 1.0 O01 A:BHM1 4.3 23.6 1.0 C02 A:BHM1 4.3 14.0 1.0 O A:MET745 4.3 11.1 1.0 CA A:VAL746 4.3 10.3 1.0 SD A:MET749 4.4 12.6 1.0 CZ A:PHE764 4.5 12.2 1.0 C A:MET745 4.6 11.6 1.0 N A:VAL746 4.6 11.1 1.0 CG2 A:VAL746 4.6 13.0 1.0 C06 A:BHM1 4.7 12.7 1.0 CG A:PHE764 4.8 11.9 1.0 C01 A:BHM1 5.0 12.7 1.0

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


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 R-3 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:15.6 occ:1.00 F03 A:BHM1 0.0 15.6 1.0 C07 A:BHM1 1.3 14.8 1.0 F02 A:BHM1 2.1 16.0 1.0 F01 A:BHM1 2.1 15.2 1.0 C04 A:BHM1 2.4 14.0 1.0 C05 A:BHM1 2.7 11.9 1.0 CD1 A:LEU873 3.4 13.7 1.0 SD A:MET787 3.7 13.7 1.0 C03 A:BHM1 3.7 14.6 1.0 CE A:MET787 3.8 12.1 1.0 CG2 A:VAL746 3.9 13.0 1.0 O02 A:BHM1 4.0 18.3 1.0 O10 A:BHM1 4.0 13.5 1.0 CE2 A:PHE764 4.1 10.1 1.0 C06 A:BHM1 4.1 12.7 1.0 SD A:MET742 4.3 13.8 1.0 N08 A:BHM1 4.3 18.4 1.0 CD2 A:LEU873 4.3 12.6 1.0 CG A:LEU873 4.5 12.6 1.0 CD2 A:PHE764 4.7 10.3 1.0 CA A:VAL746 4.8 10.3 1.0 C02 A:BHM1 4.8 14.0 1.0 C10 A:BHM1 4.9 14.1 1.0 CE A:MET749 4.9 11.2 1.0 N09 A:BHM1 4.9 13.7 1.0 N A:VAL746 4.9 11.1 1.0 CB A:VAL746 4.9 10.7 1.0 C01 A:BHM1 5.0 12.7 1.0

C.E.Bohl, D.D.Miller, J.Chen, C.E.Bell, J.T.Dalton. Structural Basis For Accommodation of Nonsteroidal Ligands in the Androgen Receptor J.Biol.Chem. V. 280 37747 2005.
ISSN: ISSN 0021-9258
PubMed: 16129672
DOI: 10.1074/JBC.M507464200