Fluorine in PDB 2ax6: Crystal Structure of the Androgen Receptor Ligand Binding Domain T877A Mutant in Complex with Hydroxyflutamide

The structure of Crystal Structure of the Androgen Receptor Ligand Binding Domain T877A Mutant in Complex with Hydroxyflutamide, PDB code: 2ax6 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)	18.03 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	54.782, 65.965, 69.628, 90.00, 90.00, 90.00
R / Rfree (%)	24.6 / 27.4

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand Binding Domain T877A Mutant in Complex with Hydroxyflutamide (pdb code 2ax6). 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 T877A Mutant in Complex with Hydroxyflutamide, PDB code: 2ax6:
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 T877A Mutant in Complex with Hydroxyflutamide


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 T877A Mutant in Complex with Hydroxyflutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:16.5 occ:1.00 F1 A:HFT1 0.0 16.5 1.0 C7 A:HFT1 1.3 15.0 1.0 F3 A:HFT1 2.1 18.1 1.0 F2 A:HFT1 2.1 17.5 1.0 C3 A:HFT1 2.4 12.9 1.0 C2 A:HFT1 2.7 13.3 1.0 CD1 A:LEU873 3.3 18.6 1.0 C4 A:HFT1 3.7 13.7 1.0 SD A:MET787 3.7 18.6 1.0 CE A:MET787 3.9 18.2 1.0 O1 A:HFT1 4.0 21.5 1.0 CD2 A:LEU873 4.0 17.0 1.0 CE2 A:PHE764 4.0 14.1 1.0 CG2 A:VAL746 4.0 14.2 1.0 C1 A:HFT1 4.1 14.2 1.0 O10 A:HFT1 4.1 14.5 1.0 SD A:MET742 4.2 16.7 1.0 N1 A:HFT1 4.3 18.8 1.0 CG A:LEU873 4.3 15.2 1.0 CD2 A:PHE764 4.8 13.6 1.0 C5 A:HFT1 4.8 12.3 1.0 CA A:VAL746 4.9 12.2 1.0 C10 A:HFT1 4.9 14.8 1.0 N9 A:HFT1 4.9 13.1 1.0 C6 A:HFT1 5.0 14.4 1.0 CZ A:PHE764 5.0 14.5 1.0 N A:VAL746 5.0 11.4 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain T877A Mutant in Complex with Hydroxyflutamide


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 T877A Mutant in Complex with Hydroxyflutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:17.5 occ:1.00 F2 A:HFT1 0.0 17.5 1.0 C7 A:HFT1 1.3 15.0 1.0 F1 A:HFT1 2.1 16.5 1.0 F3 A:HFT1 2.2 18.1 1.0 C3 A:HFT1 2.4 12.9 1.0 O1 A:HFT1 2.6 21.5 1.0 C4 A:HFT1 3.2 13.7 1.0 N A:VAL746 3.2 11.4 1.0 CB A:MET745 3.2 15.9 1.0 N1 A:HFT1 3.3 18.8 1.0 C2 A:HFT1 3.3 13.3 1.0 C A:MET745 3.4 12.6 1.0 CG2 A:VAL746 3.5 14.2 1.0 CA A:VAL746 3.5 12.2 1.0 O A:MET745 3.8 13.7 1.0 CA A:MET745 3.9 13.2 1.0 O A:MET742 4.1 11.3 1.0 CE A:MET745 4.1 18.4 1.0 CB A:VAL746 4.2 12.8 1.0 SD A:MET742 4.2 16.7 1.0 C5 A:HFT1 4.4 12.3 1.0 CD1 A:LEU873 4.5 18.6 1.0 CG A:MET745 4.5 19.5 1.0 C1 A:HFT1 4.6 14.2 1.0 SD A:MET745 4.6 20.7 1.0 O2 A:HFT1 4.7 26.1 1.0 SD A:MET787 4.7 18.6 1.0 CB A:MET749 4.8 13.3 1.0 C A:VAL746 4.8 12.3 1.0 N A:MET745 4.9 12.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Androgen Receptor Ligand Binding Domain T877A Mutant in Complex with Hydroxyflutamide


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 T877A Mutant in Complex with Hydroxyflutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F1 b:18.1 occ:1.00 F3 A:HFT1 0.0 18.1 1.0 C7 A:HFT1 1.3 15.0 1.0 F1 A:HFT1 2.1 16.5 1.0 F2 A:HFT1 2.2 17.5 1.0 C3 A:HFT1 2.4 12.9 1.0 O1 A:HFT1 2.4 21.5 1.0 N1 A:HFT1 3.0 18.8 1.0 C4 A:HFT1 3.0 13.7 1.0 CE2 A:PHE764 3.3 14.1 1.0 CE A:MET749 3.5 16.2 1.0 C2 A:HFT1 3.5 13.3 1.0 CD2 A:PHE764 3.6 13.6 1.0 CG A:MET749 3.7 14.2 1.0 CB A:MET749 3.8 13.3 1.0 SD A:MET787 3.8 18.6 1.0 O2 A:HFT1 4.2 26.1 1.0 CE A:MET787 4.3 18.2 1.0 C5 A:HFT1 4.3 12.3 1.0 CA A:VAL746 4.4 12.2 1.0 CZ A:PHE764 4.4 14.5 1.0 O A:MET745 4.4 13.7 1.0 SD A:MET749 4.5 15.2 1.0 N A:VAL746 4.6 11.4 1.0 C A:MET745 4.6 12.6 1.0 CG2 A:VAL746 4.7 14.2 1.0 C1 A:HFT1 4.7 14.2 1.0 CG A:PHE764 4.8 14.4 1.0 CB A:MET745 5.0 15.9 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