Fluorine in PDB 2axa: Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with S-1

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with S-1, PDB code: 2axa 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)	21.91 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.726, 66.388, 68.939, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 25

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with S-1 (pdb code 2axa). 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 S-1, PDB code: 2axa:
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 S-1


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 S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.9 occ:1.00 F19 A:FHM1 0.0 18.9 1.0 C19 A:FHM1 1.3 16.9 1.0 C20 A:FHM1 2.4 14.7 1.0 C18 A:FHM1 2.4 18.9 1.0 O A:HOH101 3.1 16.5 1.0 NE2 A:HIS874 3.4 17.7 1.0 CE3 A:TRP741 3.5 17.0 1.0 CG2 A:VAL903 3.6 15.5 1.0 C21 A:FHM1 3.6 14.6 1.0 C17 A:FHM1 3.6 19.1 1.0 CD2 A:HIS874 3.8 14.7 1.0 CG2 A:ILE898 3.8 17.2 1.0 CZ3 A:TRP741 4.1 16.1 1.0 C16 A:FHM1 4.1 16.4 1.0 O A:GLN738 4.2 13.0 1.0 CD2 A:TRP741 4.3 16.1 1.0 CE1 A:HIS874 4.6 18.3 1.0 CB A:TRP741 4.6 13.6 1.0 CB A:MET742 4.6 11.8 1.0 N A:MET742 4.7 13.8 1.0 CG A:TRP741 4.8 15.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with S-1


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 S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.7 occ:1.00 F2 A:FHM1 0.0 17.7 1.0 C7 A:FHM1 1.3 18.9 1.0 F1 A:FHM1 2.1 18.5 1.0 F3 A:FHM1 2.2 19.5 1.0 C4 A:FHM1 2.4 17.9 1.0 O2 A:FHM1 2.7 25.8 1.0 N A:VAL746 3.1 13.6 1.0 C3 A:FHM1 3.1 19.4 1.0 C A:MET745 3.3 13.4 1.0 CB A:MET745 3.3 14.1 1.0 N8 A:FHM1 3.3 20.8 1.0 C5 A:FHM1 3.3 15.3 1.0 CA A:VAL746 3.4 13.8 1.0 CG2 A:VAL746 3.4 13.4 1.0 O A:MET745 3.6 13.2 1.0 CA A:MET745 3.9 13.3 1.0 O A:MET742 4.0 13.2 1.0 CB A:VAL746 4.0 14.6 1.0 C2 A:FHM1 4.4 16.5 1.0 SD A:MET742 4.4 14.9 1.0 CE A:MET745 4.5 11.7 1.0 C6 A:FHM1 4.5 16.4 1.0 CG A:MET745 4.6 14.5 1.0 CD1 A:LEU873 4.6 15.8 1.0 O1 A:FHM1 4.7 26.7 1.0 C A:VAL746 4.7 14.6 1.0 CB A:MET749 4.7 12.0 1.0 SD A:MET787 4.7 16.3 1.0 SD A:MET745 4.8 14.3 1.0 N A:MET745 4.8 13.7 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain in Complex with S-1


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 S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:19.5 occ:1.00 F3 A:FHM1 0.0 19.5 1.0 C7 A:FHM1 1.3 18.9 1.0 F1 A:FHM1 2.1 18.5 1.0 F2 A:FHM1 2.2 17.7 1.0 O2 A:FHM1 2.4 25.8 1.0 C4 A:FHM1 2.4 17.9 1.0 N8 A:FHM1 2.9 20.8 1.0 C3 A:FHM1 3.0 19.4 1.0 CE2 A:PHE764 3.3 13.6 1.0 CD2 A:PHE764 3.5 10.0 1.0 C5 A:FHM1 3.5 15.3 1.0 CE A:MET749 3.6 14.6 1.0 CG A:MET749 3.7 13.7 1.0 CB A:MET749 3.7 12.0 1.0 SD A:MET787 3.8 16.3 1.0 CE A:MET787 4.2 15.8 1.0 O1 A:FHM1 4.2 26.7 1.0 CA A:VAL746 4.3 13.8 1.0 C2 A:FHM1 4.3 16.5 1.0 O A:MET745 4.3 13.2 1.0 CZ A:PHE764 4.3 12.9 1.0 N A:VAL746 4.5 13.6 1.0 SD A:MET749 4.5 16.3 1.0 C A:MET745 4.5 13.4 1.0 CG2 A:VAL746 4.6 13.4 1.0 C6 A:FHM1 4.7 16.4 1.0 CG A:PHE764 4.7 13.2 1.0 CB A:MET745 5.0 14.1 1.0

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


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 S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.5 occ:1.00 F1 A:FHM1 0.0 18.5 1.0 C7 A:FHM1 1.3 18.9 1.0 F3 A:FHM1 2.1 19.5 1.0 F2 A:FHM1 2.1 17.7 1.0 C4 A:FHM1 2.4 17.9 1.0 C5 A:FHM1 2.7 15.3 1.0 CD1 A:LEU873 3.4 15.8 1.0 C3 A:FHM1 3.7 19.4 1.0 SD A:MET787 3.8 16.3 1.0 CG2 A:VAL746 3.9 13.4 1.0 O2 A:FHM1 4.0 25.8 1.0 CE A:MET787 4.1 15.8 1.0 O10 A:FHM1 4.1 18.2 1.0 CE2 A:PHE764 4.1 13.6 1.0 C6 A:FHM1 4.1 16.4 1.0 SD A:MET742 4.2 14.9 1.0 N8 A:FHM1 4.3 20.8 1.0 CD2 A:LEU873 4.4 14.0 1.0 CG A:LEU873 4.5 14.1 1.0 CA A:VAL746 4.7 13.8 1.0 CD2 A:PHE764 4.7 10.0 1.0 C2 A:FHM1 4.8 16.5 1.0 N A:VAL746 4.9 13.6 1.0 C10 A:FHM1 4.9 17.9 1.0 CB A:VAL746 4.9 14.6 1.0 N9 A:FHM1 4.9 16.6 1.0 C1 A:FHM1 5.0 16.6 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