Fluorine in PDB 2pix: Ar Lbd with Small Molecule

The structure of Ar Lbd with Small Molecule, PDB code: 2pix was solved by E.Estebanez-Perpina, A.A.Arnold, J.D.Baxter, P.Webb, R.K.Guy, K.R.Fletterick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.760, 66.580, 71.390, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 28

The binding sites of Fluorine atom in the Ar Lbd with Small Molecule (pdb code 2pix). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Ar Lbd with Small Molecule, PDB code: 2pix:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F2386 b:70.0 occ:1.00 F1 A:FLF2386 0.0 70.0 1.0 C7' A:FLF2386 1.3 70.0 1.0 F2 A:FLF2386 2.2 70.0 1.0 F3 A:FLF2386 2.2 70.0 1.0 C3' A:FLF2386 2.4 79.9 1.0 C2' A:FLF2386 2.9 79.9 1.0 C4' A:FLF2386 3.5 79.9 1.0 C1' A:FLF2386 4.2 79.9 1.0 C5' A:FLF2386 4.7 70.0 1.0 OE2 A:GLU837 4.8 61.2 1.0 C6' A:FLF2386 4.9 79.9 1.0 CB A:PHE673 4.9 47.4 1.0 N A:FLF2386 5.0 70.0 1.0

Fluorine binding site 2 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F2386 b:70.0 occ:1.00 F2 A:FLF2386 0.0 70.0 1.0 C7' A:FLF2386 1.3 70.0 1.0 F1 A:FLF2386 2.2 70.0 1.0 F3 A:FLF2386 2.2 70.0 1.0 C3' A:FLF2386 2.4 79.9 1.0 C4' A:FLF2386 2.7 79.9 1.0 CD1 A:PHE673 3.1 48.9 1.0 CB A:PHE673 3.1 47.4 1.0 CG A:PHE673 3.3 48.6 1.0 OE2 A:GLU837 3.4 61.2 1.0 C2' A:FLF2386 3.6 79.9 1.0 CD A:GLU837 3.6 61.7 1.0 CG A:GLU837 3.9 60.2 1.0 CA A:PHE673 4.0 47.6 1.0 CE1 A:PHE673 4.1 50.2 1.0 C5' A:FLF2386 4.1 70.0 1.0 OE1 A:GLU837 4.2 62.8 1.0 CD2 A:PHE673 4.5 50.0 1.0 N A:PHE673 4.5 48.1 1.0 C1' A:FLF2386 4.8 79.9 1.0 C6' A:FLF2386 4.9 79.9 1.0

Fluorine binding site 3 out of 3 in the Ar Lbd with Small Molecule


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Ar Lbd with Small Molecule within 5.0Å range: probe atom residue distance (Å) B Occ A:F2386 b:70.0 occ:1.00 F3 A:FLF2386 0.0 70.0 1.0 C7' A:FLF2386 1.3 70.0 1.0 F2 A:FLF2386 2.2 70.0 1.0 F1 A:FLF2386 2.2 70.0 1.0 C3' A:FLF2386 2.3 79.9 1.0 C2' A:FLF2386 3.1 79.9 1.0 C4' A:FLF2386 3.3 79.9 1.0 CB A:PRO723 3.7 40.6 1.0 CD1 A:PHE673 3.7 48.9 1.0 CB A:PHE673 4.1 47.4 1.0 CG A:PRO723 4.2 39.3 1.0 CA A:PHE673 4.3 47.6 1.0 C1' A:FLF2386 4.3 79.9 1.0 CG A:PHE673 4.4 48.6 1.0 C5' A:FLF2386 4.5 70.0 1.0 CE1 A:PHE673 4.6 50.2 1.0 N A:PHE673 4.7 48.1 1.0 C6' A:FLF2386 4.9 79.9 1.0

E.Estebanez-Perpina, L.A.Arnold, A.A.Arnold, P.Nguyen, E.D.Rodrigues, E.Mar, R.Bateman, P.Pallai, K.M.Shokat, J.D.Baxter, R.K.Guy, P.Webb, R.J.Fletterick. A Surface on the Androgen Receptor That Allosterically Regulates Coactivator Binding. Proc.Natl.Acad.Sci.Usa V. 104 16074 2007.
ISSN: ISSN 0027-8424
PubMed: 17911242
DOI: 10.1073/PNAS.0708036104