Fluorine in PDB 2ax8: Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant in Complex with S-1

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant in Complex with S-1, PDB code: 2ax8 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 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	55.089, 66.107, 69.032, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 24.8

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant in Complex with S-1 (pdb code 2ax8). 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 W741L Mutant in Complex with S-1, PDB code: 2ax8:
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 W741L Mutant 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 W741L Mutant in Complex with S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:22.0 occ:1.00 F19 A:FHM1 0.0 22.0 1.0 C19 A:FHM1 1.3 17.5 1.0 C20 A:FHM1 2.4 17.2 1.0 C18 A:FHM1 2.4 18.0 1.0 O A:HOH101 3.0 14.8 1.0 C21 A:FHM1 3.6 17.4 1.0 C17 A:FHM1 3.6 18.3 1.0 CG2 A:ILE898 3.7 15.0 1.0 CD2 A:LEU741 3.8 13.2 1.0 NE2 A:HIS874 3.8 18.0 1.0 CB A:LEU741 3.9 11.6 1.0 N A:MET742 4.0 10.6 1.0 CG A:LEU741 4.1 12.8 1.0 C16 A:FHM1 4.1 15.3 1.0 O A:GLN738 4.2 14.1 1.0 CB A:MET742 4.2 12.5 1.0 CD2 A:HIS874 4.3 17.5 1.0 CG2 A:VAL903 4.4 15.0 1.0 CA A:MET742 4.5 12.3 1.0 CE A:MET742 4.7 15.9 1.0 C A:LEU741 4.7 11.3 1.0 CA A:LEU741 4.8 12.3 1.0 CB A:ILE898 4.9 14.8 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant 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 W741L Mutant in Complex with S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:16.9 occ:1.00 F2 A:FHM1 0.0 16.9 1.0 C7 A:FHM1 1.3 18.4 1.0 F1 A:FHM1 2.1 17.1 1.0 F3 A:FHM1 2.2 17.8 1.0 C4 A:FHM1 2.4 15.7 1.0 O2 A:FHM1 2.7 26.2 1.0 N A:VAL746 3.1 11.6 1.0 C3 A:FHM1 3.2 19.1 1.0 C A:MET745 3.3 13.0 1.0 C5 A:FHM1 3.3 15.8 1.0 CB A:MET745 3.3 13.8 1.0 N8 A:FHM1 3.3 21.3 1.0 CG2 A:VAL746 3.4 11.9 1.0 CA A:VAL746 3.4 12.1 1.0 O A:MET745 3.6 12.7 1.0 CA A:MET745 3.9 11.7 1.0 CB A:VAL746 4.1 12.6 1.0 O A:MET742 4.1 11.8 1.0 SD A:MET742 4.3 15.4 1.0 CE A:MET745 4.4 17.6 1.0 C2 A:FHM1 4.5 16.2 1.0 C6 A:FHM1 4.6 15.3 1.0 CD1 A:LEU873 4.6 16.5 1.0 CG A:MET745 4.6 14.7 1.0 SD A:MET787 4.7 15.8 1.0 O1 A:FHM1 4.7 23.9 1.0 C A:VAL746 4.8 12.2 1.0 CB A:MET749 4.8 13.1 1.0 N A:MET745 4.9 12.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant 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 W741L Mutant in Complex with S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.8 occ:1.00 F3 A:FHM1 0.0 17.8 1.0 C7 A:FHM1 1.3 18.4 1.0 F1 A:FHM1 2.1 17.1 1.0 F2 A:FHM1 2.2 16.9 1.0 O2 A:FHM1 2.4 26.2 1.0 C4 A:FHM1 2.4 15.7 1.0 N8 A:FHM1 2.9 21.3 1.0 C3 A:FHM1 2.9 19.1 1.0 CE2 A:PHE764 3.3 14.0 1.0 CE A:MET749 3.4 15.7 1.0 C5 A:FHM1 3.5 15.8 1.0 CD2 A:PHE764 3.6 12.2 1.0 CB A:MET749 3.7 13.1 1.0 CG A:MET749 3.7 14.2 1.0 SD A:MET787 3.8 15.8 1.0 O1 A:FHM1 4.2 23.9 1.0 CE A:MET787 4.2 16.0 1.0 CA A:VAL746 4.2 12.1 1.0 C2 A:FHM1 4.3 16.2 1.0 O A:MET745 4.3 12.7 1.0 SD A:MET749 4.4 15.9 1.0 CZ A:PHE764 4.4 15.0 1.0 N A:VAL746 4.5 11.6 1.0 C A:MET745 4.5 13.0 1.0 CG2 A:VAL746 4.5 11.9 1.0 C6 A:FHM1 4.7 15.3 1.0 CG A:PHE764 4.8 14.6 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain W741L Mutant 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 W741L Mutant in Complex with S-1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.1 occ:1.00 F1 A:FHM1 0.0 17.1 1.0 C7 A:FHM1 1.3 18.4 1.0 F3 A:FHM1 2.1 17.8 1.0 F2 A:FHM1 2.1 16.9 1.0 C4 A:FHM1 2.4 15.7 1.0 C5 A:FHM1 2.7 15.8 1.0 CD1 A:LEU873 3.4 16.5 1.0 SD A:MET787 3.7 15.8 1.0 C3 A:FHM1 3.7 19.1 1.0 CE A:MET787 3.9 16.0 1.0 CG2 A:VAL746 3.9 11.9 1.0 O2 A:FHM1 4.0 26.2 1.0 CE2 A:PHE764 4.1 14.0 1.0 O10 A:FHM1 4.1 17.0 1.0 C6 A:FHM1 4.1 15.3 1.0 SD A:MET742 4.2 15.4 1.0 N8 A:FHM1 4.3 21.3 1.0 CD2 A:LEU873 4.4 14.9 1.0 CG A:LEU873 4.5 15.2 1.0 CD2 A:PHE764 4.7 12.2 1.0 C2 A:FHM1 4.8 16.2 1.0 CA A:VAL746 4.8 12.1 1.0 CE A:MET749 4.9 15.7 1.0 C10 A:FHM1 4.9 16.0 1.0 N9 A:FHM1 4.9 15.1 1.0 C1 A:FHM1 5.0 16.0 1.0 N A:VAL746 5.0 11.6 1.0 CB A:VAL746 5.0 12.6 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