Fluorine in PDB 2pnu: Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744

The structure of Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744, PDB code: 2pnu was solved by L.Cantin, F.Faucher, J.F.Couture, K.Pereira De Jesus-Tran, P.Legrand, C.L.Ciobanu, S.M.Singh, F.Labrie, R.Breton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.94 / 1.65
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.650, 66.360, 70.780, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744 (pdb code 2pnu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744, PDB code: 2pnu:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744


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 Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:18.2 occ:1.00 F2 A:ENM302 0.0 18.2 1.0 C24 A:ENM302 1.4 13.0 1.0 C25 A:ENM302 2.4 15.1 1.0 C23 A:ENM302 2.4 14.8 1.0 CG2 A:ILE898 3.5 22.7 1.0 C26 A:ENM302 3.7 15.5 1.0 C22 A:ENM302 3.7 14.6 1.0 CD1 A:ILE898 3.8 24.9 1.0 CD1 A:LEU712 3.9 22.8 1.0 CD2 A:LEU712 3.9 23.9 1.0 CB A:TRP741 4.0 11.9 1.0 CG A:TRP741 4.0 13.0 1.0 CD2 A:TRP741 4.0 13.0 1.0 CE3 A:TRP741 4.1 12.3 1.0 CA A:GLN738 4.1 12.6 1.0 C27 A:ENM302 4.2 14.0 1.0 O A:GLN738 4.2 13.5 1.0 CG A:GLN738 4.2 17.5 1.0 CB A:GLN738 4.2 14.6 1.0 CB A:ILE898 4.4 21.8 1.0 CG A:LEU712 4.5 22.9 1.0 C A:GLN738 4.7 12.2 1.0 CG1 A:ILE898 4.7 22.5 1.0 CD1 A:TRP741 4.7 15.5 1.0 CE2 A:TRP741 4.7 14.2 1.0 F1 A:ENM302 4.8 17.2 1.0 C21 A:ENM302 4.8 16.4 1.0 CZ3 A:TRP741 4.8 13.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744


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 Human Androgen Receptor Ligand-Binding Domain in Complex with Em-5744 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:17.2 occ:1.00 F1 A:ENM302 0.0 17.2 1.0 C26 A:ENM302 1.3 15.5 1.0 C25 A:ENM302 2.4 15.1 1.0 C27 A:ENM302 2.4 14.0 1.0 O A:HOH1 3.0 14.2 1.0 CD2 A:HIS874 3.2 17.0 1.0 NE2 A:HIS874 3.3 15.7 1.0 CG2 A:VAL903 3.3 18.8 1.0 C24 A:ENM302 3.7 13.0 1.0 C22 A:ENM302 3.7 14.6 1.0 O A:GLN738 4.0 13.5 1.0 C23 A:ENM302 4.2 14.8 1.0 CE A:MET742 4.3 13.9 1.0 CG A:HIS874 4.6 15.2 1.0 CE1 A:HIS874 4.6 17.0 1.0 CB A:MET742 4.6 12.1 1.0 CB A:VAL903 4.7 17.6 1.0 F2 A:ENM302 4.8 18.2 1.0 C21 A:ENM302 4.8 16.4 1.0 CE3 A:TRP741 4.8 12.3 1.0 N A:MET742 4.9 11.2 1.0 CD1 A:ILE906 5.0 15.3 1.0 O03 A:ENM302 5.0 16.1 1.0

L.Cantin, F.Faucher, J.F.Couture, K.P.De Jesus-Tran, P.Legrand, L.C.Ciobanu, Y.Frechette, R.Labrecque, S.M.Singh, F.Labrie, R.Breton. Structural Characterization of the Human Androgen Receptor Ligand-Binding Domain Complexed with EM5744, A Rationally Designed Steroidal Ligand Bearing A Bulky Chain Directed Toward Helix 12. J.Biol.Chem. V. 282 30910 2007.
ISSN: ISSN 0021-9258
PubMed: 17711855
DOI: 10.1074/JBC.M705524200