Fluorine in PDB 2hvc: The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226

The structure of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226, PDB code: 2hvc was solved by F.Wang, X.-Q.Liu, H.Li, K.-N.Liang, J.N.Miner, M.Hong, E.A.Kallel, A.Van Oeveren, L.Zhi, T.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.640, 65.390, 72.170, 90.00, 90.00, 90.00
R / Rfree (%)	22.1 / 25.3

The binding sites of Fluorine atom in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 (pdb code 2hvc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226, PDB code: 2hvc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:28.5 occ:1.00 F1 A:LGD2226 0.0 28.5 1.0 C11 A:LGD2226 1.3 28.6 1.0 F3 A:LGD2226 2.1 29.7 1.0 F2 A:LGD2226 2.2 29.2 1.0 C4 A:LGD2226 2.4 29.2 1.0 C5 A:LGD2226 3.1 29.5 1.0 C6 A:LGD2226 3.2 31.6 1.0 SD A:MET742 3.4 25.5 1.0 C3 A:LGD2226 3.5 27.9 1.0 CD1 A:LEU873 3.5 24.0 1.0 CG2 A:VAL746 3.5 24.3 1.0 N A:VAL746 3.9 24.1 1.0 O A:MET742 4.0 22.2 1.0 CB A:MET745 4.0 31.6 1.0 CA A:VAL746 4.2 24.2 1.0 CG A:MET742 4.4 24.4 1.0 C A:MET745 4.4 26.6 1.0 C10 A:LGD2226 4.5 29.7 1.0 CB A:VAL746 4.5 24.8 1.0 CG A:LEU873 4.5 22.7 1.0 C7 A:LGD2226 4.6 33.5 1.0 CD2 A:LEU873 4.6 24.0 1.0 C2 A:LGD2226 4.7 28.6 1.0 SD A:MET787 4.8 31.5 1.0 CA A:MET745 4.8 27.4 1.0 CE A:MET742 4.9 21.5 1.0 C A:MET742 4.9 22.2 1.0 O A:MET745 4.9 26.9 1.0 CB A:LEU873 4.9 24.0 1.0 C14 A:LGD2226 5.0 41.3 1.0

Fluorine binding site 2 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:29.2 occ:1.00 F2 A:LGD2226 0.0 29.2 1.0 C11 A:LGD2226 1.4 28.6 1.0 F1 A:LGD2226 2.2 28.5 1.0 F3 A:LGD2226 2.2 29.7 1.0 C4 A:LGD2226 2.5 29.2 1.0 C3 A:LGD2226 2.8 27.9 1.0 CA A:VAL746 3.2 24.2 1.0 N A:VAL746 3.5 24.1 1.0 CG2 A:VAL746 3.6 24.3 1.0 SD A:MET787 3.6 31.5 1.0 CE A:MET749 3.7 28.0 1.0 C A:MET745 3.8 26.6 1.0 O A:MET745 3.8 26.9 1.0 C5 A:LGD2226 3.8 29.5 1.0 CB A:VAL746 4.0 24.8 1.0 C2 A:LGD2226 4.2 28.6 1.0 CB A:MET749 4.3 25.5 1.0 CE1 A:PHE764 4.3 18.9 1.0 C A:VAL746 4.3 24.5 1.0 CD1 A:LEU873 4.4 24.0 1.0 O A:VAL746 4.5 23.8 1.0 C6 A:LGD2226 4.5 31.6 1.0 CB A:MET745 4.5 31.6 1.0 CG A:MET749 4.6 27.4 1.0 CG1 A:VAL746 4.7 26.7 1.0 CE A:MET787 4.7 28.2 1.0 CA A:MET745 4.8 27.4 1.0 CD1 A:PHE764 4.9 20.8 1.0 O21 A:LGD2226 5.0 30.0 1.0 SD A:MET749 5.0 30.2 1.0 O A:MET742 5.0 22.2 1.0

Fluorine binding site 3 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:29.7 occ:1.00 F3 A:LGD2226 0.0 29.7 1.0 C11 A:LGD2226 1.3 28.6 1.0 F1 A:LGD2226 2.1 28.5 1.0 F2 A:LGD2226 2.2 29.2 1.0 C4 A:LGD2226 2.5 29.2 1.0 C5 A:LGD2226 3.2 29.5 1.0 C6 A:LGD2226 3.2 31.6 1.0 CE1 A:PHE764 3.6 18.9 1.0 C3 A:LGD2226 3.6 27.9 1.0 SD A:MET787 3.7 31.5 1.0 CD1 A:LEU873 3.8 24.0 1.0 CE A:MET787 3.8 28.2 1.0 CD2 A:LEU873 3.9 24.0 1.0 F8 A:LGD2226 4.0 40.3 1.0 CZ A:PHE764 4.4 21.2 1.0 CG A:LEU873 4.5 22.7 1.0 C7 A:LGD2226 4.5 33.5 1.0 CD1 A:PHE764 4.5 20.8 1.0 C10 A:LGD2226 4.6 29.7 1.0 C14 A:LGD2226 4.7 41.3 1.0 CE A:MET749 4.7 28.0 1.0 CG2 A:VAL746 4.8 24.3 1.0 C16 A:LGD2226 4.8 42.5 1.0 C2 A:LGD2226 4.9 28.6 1.0 SD A:MET742 4.9 25.5 1.0

Fluorine binding site 4 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:44.8 occ:1.00 F4 A:LGD2226 0.0 44.8 1.0 C15 A:LGD2226 1.3 43.0 1.0 F5 A:LGD2226 2.0 42.1 1.0 C12 A:LGD2226 2.1 40.8 1.0 F6 A:LGD2226 2.2 44.6 1.0 OD1 A:ASN705 2.8 31.4 1.0 N13 A:LGD2226 3.5 36.9 1.0 CG A:ASN705 3.5 29.0 1.0 CE2 A:PHE891 3.8 36.4 1.0 CA A:ASN705 3.9 28.7 1.0 CG A:MET895 4.0 40.5 1.0 CB A:ASN705 4.0 28.2 1.0 CD2 A:PHE891 4.1 36.1 1.0 OG1 A:THR877 4.3 30.0 1.0 C14 A:LGD2226 4.4 41.3 1.0 C7 A:LGD2226 4.4 33.5 1.0 ND2 A:ASN705 4.5 30.1 1.0 C8 A:LGD2226 4.5 30.6 1.0 CB A:THR877 4.5 27.7 1.0 CB A:MET895 4.6 38.8 1.0 N A:ASN705 4.7 27.9 1.0 CD1 A:ILE899 4.7 29.8 1.0 CZ A:PHE891 4.9 35.4 1.0 O A:ASN705 4.9 29.5 1.0 C A:ASN705 4.9 27.9 1.0 CG2 A:THR877 5.0 22.4 1.0

Fluorine binding site 5 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:42.1 occ:1.00 F5 A:LGD2226 0.0 42.1 1.0 C15 A:LGD2226 1.3 43.0 1.0 F4 A:LGD2226 2.0 44.8 1.0 F6 A:LGD2226 2.1 44.6 1.0 C12 A:LGD2226 2.3 40.8 1.0 N13 A:LGD2226 3.0 36.9 1.0 C8 A:LGD2226 3.1 30.6 1.0 C7 A:LGD2226 3.3 33.5 1.0 CH2 A:TRP741 3.7 46.7 1.0 CE A:MET895 3.8 42.6 1.0 CZ3 A:TRP741 3.9 46.4 1.0 CG A:MET895 3.9 40.5 1.0 CA A:GLY708 4.1 22.3 1.0 C14 A:LGD2226 4.2 41.3 1.0 OD1 A:ASN705 4.2 31.4 1.0 C9 A:LGD2226 4.3 30.5 1.0 CA A:ASN705 4.4 28.7 1.0 O A:LEU704 4.5 28.5 1.0 C6 A:LGD2226 4.5 31.6 1.0 O A:ASN705 4.7 29.5 1.0 SD A:MET895 4.7 47.7 1.0 CZ2 A:TRP741 4.8 45.2 1.0 N A:GLY708 4.8 21.5 1.0 CB A:MET895 5.0 38.8 1.0 C A:GLY708 5.0 23.0 1.0 CE A:MET742 5.0 21.5 1.0

Fluorine binding site 6 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:44.6 occ:1.00 F6 A:LGD2226 0.0 44.6 1.0 C15 A:LGD2226 1.3 43.0 1.0 F5 A:LGD2226 2.1 42.1 1.0 F4 A:LGD2226 2.2 44.8 1.0 C12 A:LGD2226 2.4 40.8 1.0 N13 A:LGD2226 2.9 36.9 1.0 C14 A:LGD2226 3.5 41.3 1.0 OG1 A:THR877 3.6 30.0 1.0 CE A:MET742 3.6 21.5 1.0 CG2 A:THR877 3.7 22.4 1.0 CB A:THR877 3.9 27.7 1.0 CD1 A:ILE899 3.9 29.8 1.0 C7 A:LGD2226 3.9 33.5 1.0 CZ3 A:TRP741 4.2 46.4 1.0 C8 A:LGD2226 4.5 30.6 1.0 F7 A:LGD2226 4.5 46.5 1.0 C16 A:LGD2226 4.6 42.5 1.0 OD1 A:ASN705 4.7 31.4 1.0 CH2 A:TRP741 4.7 46.7 1.0 SD A:MET742 4.8 25.5 1.0 CG1 A:ILE899 4.8 33.0 1.0 C6 A:LGD2226 4.9 31.6 1.0 CE A:MET895 4.9 42.6 1.0

Fluorine binding site 7 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:46.5 occ:1.00 F7 A:LGD2226 0.0 46.5 1.0 C16 A:LGD2226 1.3 42.5 1.0 C14 A:LGD2226 2.0 41.3 1.0 F8 A:LGD2226 2.0 40.3 1.0 F9 A:LGD2226 2.1 43.1 1.0 CG2 A:THR877 2.9 22.4 1.0 CD1 A:PHE876 3.2 26.2 1.0 N13 A:LGD2226 3.2 36.9 1.0 CE1 A:PHE876 3.4 27.3 1.0 CB A:THR877 3.5 27.7 1.0 C12 A:LGD2226 3.6 40.8 1.0 CA A:THR877 4.2 26.5 1.0 N A:THR877 4.2 25.4 1.0 SD A:MET780 4.3 36.6 1.0 O A:LEU873 4.3 27.3 1.0 CD2 A:LEU873 4.4 24.0 1.0 CE A:MET780 4.4 31.9 1.0 CG A:PHE876 4.4 26.4 1.0 F6 A:LGD2226 4.5 44.6 1.0 C7 A:LGD2226 4.5 33.5 1.0 CD1 A:LEU701 4.5 26.8 1.0 C15 A:LGD2226 4.6 43.0 1.0 OG1 A:THR877 4.7 30.0 1.0 CZ A:PHE876 4.8 28.5 1.0 C6 A:LGD2226 4.9 31.6 1.0 CB A:PHE876 4.9 26.0 1.0 C A:PHE876 5.0 25.9 1.0

Fluorine binding site 8 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:40.3 occ:1.00 F8 A:LGD2226 0.0 40.3 1.0 C16 A:LGD2226 1.2 42.5 1.0 F7 A:LGD2226 2.0 46.5 1.0 F9 A:LGD2226 2.1 43.1 1.0 C14 A:LGD2226 2.1 41.3 1.0 CD2 A:LEU873 3.2 24.0 1.0 CE A:MET780 3.3 31.9 1.0 N13 A:LGD2226 3.4 36.9 1.0 SD A:MET780 3.6 36.6 1.0 C6 A:LGD2226 3.9 31.6 1.0 F3 A:LGD2226 4.0 29.7 1.0 C7 A:LGD2226 4.0 33.5 1.0 CD1 A:PHE876 4.2 26.2 1.0 CD1 A:LEU704 4.4 31.6 1.0 CE1 A:PHE876 4.4 27.3 1.0 C12 A:LGD2226 4.4 40.8 1.0 CG A:LEU873 4.5 22.7 1.0 CG2 A:THR877 4.6 22.4 1.0 CB A:LEU873 4.8 24.0 1.0

Fluorine binding site 9 out of 9 in the The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of The Crystal Structure of Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 within 5.0Å range: probe atom residue distance (Å) B Occ A:F2226 b:43.1 occ:1.00 F9 A:LGD2226 0.0 43.1 1.0 C16 A:LGD2226 1.3 42.5 1.0 F8 A:LGD2226 2.1 40.3 1.0 F7 A:LGD2226 2.1 46.5 1.0 C14 A:LGD2226 2.3 41.3 1.0 N13 A:LGD2226 2.9 36.9 1.0 CD1 A:LEU704 3.2 31.6 1.0 C12 A:LGD2226 3.3 40.8 1.0 CD1 A:LEU701 3.4 26.8 1.0 C7 A:LGD2226 3.8 33.5 1.0 CE A:MET780 3.8 31.9 1.0 CE1 A:PHE876 4.1 27.3 1.0 CB A:LEU704 4.1 28.0 1.0 C6 A:LGD2226 4.3 31.6 1.0 CG A:LEU704 4.3 31.4 1.0 CD1 A:PHE876 4.5 26.2 1.0 SD A:MET780 4.6 36.6 1.0 OD1 A:ASN705 4.7 31.4 1.0 C15 A:LGD2226 4.7 43.0 1.0 C8 A:LGD2226 4.8 30.6 1.0 CG A:LEU701 4.9 29.4 1.0 CG2 A:THR877 4.9 22.4 1.0 CD2 A:LEU704 4.9 33.1 1.0

F.Wang, X.-Q.Liu, H.Li, K.-N.Liang, J.N.Miner, M.Hong, E.A.Kallel, A.Van Oeveren, L.Zhi, T.Jiang. Structure of the Ligand-Binding Domain (Lbd) of Human Androgen Receptor in Complex with A Selective Modulator LGD2226 Acta Crystallogr.,Sect.F V. 62 1067 2006.
ISSN: ESSN 1744-3091
PubMed: 17077481
DOI: 10.1107/S1744309106039340