Fluorine in PDB 1z95: Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide

The structure of Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide, PDB code: 1z95 was solved by C.E.Bohl, W.Gao, D.D.Miller, 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)	24.46 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.490, 66.470, 72.160, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 25.6

The binding sites of Fluorine atom in the Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide (pdb code 1z95). 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 Complex with R-Bicalutamide, PDB code: 1z95:
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 Complex with R-Bicalutamide


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 Complex with R-Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:37.3 occ:1.00 F18 A:198501 0.0 37.3 1.0 C18 A:198501 1.3 32.5 1.0 C19 A:198501 2.4 31.0 1.0 C17 A:198501 2.4 31.5 1.0 O A:HOH101 2.9 23.1 1.0 C20 A:198501 3.6 29.1 1.0 C16 A:198501 3.6 30.9 1.0 CG2 A:ILE898 3.8 23.0 1.0 NE2 A:HIS874 3.8 21.3 1.0 O A:GLN738 3.9 22.7 1.0 CG2 A:VAL903 4.0 24.1 1.0 CD2 A:HIS874 4.1 21.9 1.0 C15 A:198501 4.1 28.4 1.0 CD2 A:LEU741 4.3 20.7 1.0 CB A:LEU741 4.3 22.3 1.0 N A:MET742 4.3 20.6 1.0 CB A:MET742 4.5 21.7 1.0 CG A:LEU741 4.6 20.7 1.0 CE A:MET742 4.8 21.1 1.0 CA A:MET742 4.9 21.4 1.0 CB A:ILE898 4.9 26.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide


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 Complex with R-Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:28.5 occ:1.00 F7B A:198501 0.0 28.5 1.0 C7 A:198501 1.3 28.2 1.0 F7C A:198501 2.1 29.0 1.0 F7A A:198501 2.1 27.5 1.0 C3 A:198501 2.3 24.6 1.0 C2 A:198501 3.2 23.5 1.0 N A:VAL746 3.2 23.7 1.0 CB A:MET745 3.2 25.1 1.0 C4 A:198501 3.3 24.6 1.0 C A:MET745 3.3 24.3 1.0 CG2 A:VAL746 3.4 23.7 1.0 CA A:VAL746 3.5 24.1 1.0 C8 A:198501 3.6 27.1 1.0 O A:MET745 3.7 24.9 1.0 O A:MET742 3.8 21.9 1.0 CA A:MET745 3.9 23.8 1.0 CB A:VAL746 4.1 24.5 1.0 N8 A:198501 4.1 23.0 1.0 SD A:MET742 4.3 24.1 1.0 CE A:MET745 4.4 28.6 1.0 C1 A:198501 4.4 26.7 1.0 C5 A:198501 4.5 24.6 1.0 CG A:MET745 4.5 24.3 1.0 CD1 A:LEU873 4.6 25.3 1.0 SD A:MET745 4.7 30.7 1.0 N A:MET745 4.8 22.6 1.0 C A:MET742 4.8 21.3 1.0 C A:VAL746 4.9 23.1 1.0 C6 A:198501 5.0 26.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide


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 Complex with R-Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:29.0 occ:1.00 F7C A:198501 0.0 29.0 1.0 C7 A:198501 1.3 28.2 1.0 F7A A:198501 2.1 27.5 1.0 F7B A:198501 2.1 28.5 1.0 C3 A:198501 2.4 24.6 1.0 C8 A:198501 2.8 27.1 1.0 C4 A:198501 2.9 24.6 1.0 N8 A:198501 3.2 23.0 1.0 CE2 A:PHE764 3.5 24.7 1.0 CB A:MET749 3.6 23.9 1.0 C2 A:198501 3.6 23.5 1.0 CE A:MET749 3.6 32.4 1.0 CD2 A:PHE764 3.7 22.9 1.0 CG A:MET749 3.7 27.6 1.0 O A:MET745 3.8 24.9 1.0 CA A:VAL746 4.0 24.1 1.0 C A:MET745 4.1 24.3 1.0 N A:VAL746 4.2 23.7 1.0 SD A:MET787 4.2 29.5 1.0 C5 A:198501 4.3 24.6 1.0 CG2 A:VAL746 4.4 23.7 1.0 SD A:MET749 4.5 31.6 1.0 CB A:MET745 4.7 25.1 1.0 CZ A:PHE764 4.7 24.9 1.0 C1 A:198501 4.8 26.7 1.0 CB A:VAL746 4.8 24.5 1.0 CG A:PHE764 5.0 25.4 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Androgen Receptor Ligand-Binding Domain W741L Mutant Complex with R-Bicalutamide


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 Complex with R-Bicalutamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:27.5 occ:1.00 F7A A:198501 0.0 27.5 1.0 C7 A:198501 1.3 28.2 1.0 F7C A:198501 2.1 29.0 1.0 F7B A:198501 2.1 28.5 1.0 C3 A:198501 2.4 24.6 1.0 C2 A:198501 2.8 23.5 1.0 CD1 A:LEU873 3.6 25.3 1.0 C4 A:198501 3.6 24.6 1.0 SD A:MET787 3.8 29.5 1.0 CE2 A:PHE764 3.9 24.7 1.0 CG2 A:VAL746 3.9 23.7 1.0 C1 A:198501 4.2 26.7 1.0 C8 A:198501 4.2 27.1 1.0 O10 A:198501 4.3 27.9 1.0 CE A:MET787 4.3 26.6 1.0 CD2 A:PHE764 4.5 22.9 1.0 SD A:MET742 4.6 24.1 1.0 CD2 A:LEU873 4.7 25.0 1.0 CG A:LEU873 4.7 20.1 1.0 C5 A:198501 4.8 24.6 1.0 CA A:VAL746 4.8 24.1 1.0 CE A:MET749 4.9 32.4 1.0 CZ A:PHE764 4.9 24.9 1.0 N A:VAL746 5.0 23.7 1.0 CB A:VAL746 5.0 24.5 1.0 C6 A:198501 5.0 26.0 1.0 N8 A:198501 5.0 23.0 1.0 N9 A:198501 5.0 24.0 1.0

C.E.Bohl, W.Gao, D.D.Miller, C.E.Bell, J.T.Dalton. Structural Basis For Antagonism and Resistance of Bicalutamide in Prostate Cancer. Proc.Natl.Acad.Sci.Usa V. 102 6201 2005.
ISSN: ISSN 0027-8424
PubMed: 15833816
DOI: 10.1073/PNAS.0500381102