Fluorine in PDB 2p15: Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol

The structure of Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol, PDB code: 2p15 was solved by J.B.Bruning, K.W.Nettles, G.L.Greene, Y.Kim, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.71 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.052, 84.220, 58.693, 90.00, 109.59, 90.00
R / Rfree (%)	15.8 / 21.6

The binding sites of Fluorine atom in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol (pdb code 2p15). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol, PDB code: 2p15:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


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 Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:24.8 occ:1.00 F02 A:EZT600 0.0 24.8 1.0 C27 A:EZT600 1.3 23.6 1.0 F03 A:EZT600 2.1 23.6 1.0 F01 A:EZT600 2.2 21.4 1.0 C26 A:EZT600 2.3 20.8 1.0 C25 A:EZT600 2.6 22.8 1.0 CD1 A:PHE425 3.4 18.8 1.0 CD1 A:LEU402 3.6 15.5 1.0 CZ A:PHE404 3.7 16.7 1.0 C21 A:EZT600 3.7 21.6 1.0 CA A:PHE425 3.8 14.9 1.0 CG A:PHE425 3.9 16.1 1.0 CB A:PHE425 3.9 14.9 1.0 C24 A:EZT600 4.0 23.1 1.0 CE1 A:PHE425 4.1 21.5 1.0 CD1 A:LEU428 4.1 10.7 1.0 N A:PHE425 4.2 14.6 1.0 CE2 A:PHE404 4.2 16.5 1.0 C20 A:EZT600 4.2 20.6 1.0 C22 A:EZT600 4.8 23.4 1.0 CE1 A:PHE404 4.8 16.4 1.0 O A:MET421 4.8 17.9 1.0 CD2 A:PHE425 4.9 17.0 1.0 C A:ILE424 4.9 14.2 1.0 C23 A:EZT600 4.9 22.5 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


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 Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:23.6 occ:1.00 F03 A:EZT600 0.0 23.6 1.0 C27 A:EZT600 1.3 23.6 1.0 F02 A:EZT600 2.1 24.8 1.0 F01 A:EZT600 2.1 21.4 1.0 C26 A:EZT600 2.4 20.8 1.0 C21 A:EZT600 3.1 21.6 1.0 C20 A:EZT600 3.2 20.6 1.0 C25 A:EZT600 3.4 22.8 1.0 CG2 A:ILE424 3.5 13.8 1.0 N A:PHE425 3.5 14.6 1.0 O A:MET421 3.6 17.9 1.0 CB A:ILE424 3.7 14.7 1.0 CB A:MET421 3.9 20.0 1.0 CA A:PHE425 3.9 14.9 1.0 C A:ILE424 3.9 14.2 1.0 CB A:PHE425 4.2 14.9 1.0 CD1 A:LEU428 4.3 10.7 1.0 CA A:ILE424 4.4 14.6 1.0 C22 A:EZT600 4.4 23.4 1.0 C A:MET421 4.5 18.5 1.0 C19 A:EZT600 4.5 20.6 1.0 CG A:MET421 4.6 21.4 1.0 O A:ILE424 4.6 13.2 1.0 CA A:MET421 4.6 19.2 1.0 C15 A:EZT600 4.6 18.0 1.0 C24 A:EZT600 4.6 23.1 1.0 C16 A:EZT600 4.6 19.9 1.0 CD1 A:PHE425 4.7 18.8 1.0 SD A:MET421 4.7 29.4 1.0 CG A:PHE425 4.8 16.1 1.0 CG1 A:ILE424 4.9 12.9 1.0 C14 A:EZT600 5.0 17.1 1.0 CD1 A:ILE424 5.0 13.3 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


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 Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:21.4 occ:1.00 F01 A:EZT600 0.0 21.4 1.0 C27 A:EZT600 1.3 23.6 1.0 F03 A:EZT600 2.1 23.6 1.0 F02 A:EZT600 2.2 24.8 1.0 C26 A:EZT600 2.4 20.8 1.0 C20 A:EZT600 3.0 20.6 1.0 C21 A:EZT600 3.0 21.6 1.0 C25 A:EZT600 3.5 22.8 1.0 C14 A:EZT600 3.6 17.1 1.0 CZ A:PHE404 3.6 16.7 1.0 C7 A:EZT600 3.7 17.5 1.0 CD1 A:LEU428 3.8 10.7 1.0 C15 A:EZT600 3.8 18.0 1.0 C19 A:EZT600 3.9 20.6 1.0 CE1 A:PHE404 4.1 16.4 1.0 C8 A:EZT600 4.1 16.1 1.0 C16 A:EZT600 4.3 19.9 1.0 C22 A:EZT600 4.4 23.4 1.0 CG2 A:ILE424 4.4 13.8 1.0 C9 A:EZT600 4.6 16.1 1.0 C17 A:EZT600 4.6 19.2 1.0 CE2 A:PHE404 4.7 16.5 1.0 C24 A:EZT600 4.7 23.1 1.0 C13 A:EZT600 4.7 18.4 1.0 CD1 A:LEU346 4.9 13.2 1.0 C6 A:EZT600 5.0 15.3 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


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 Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:20.3 occ:1.00 F02 B:EZT601 0.0 20.3 1.0 C27 B:EZT601 1.3 19.5 1.0 F03 B:EZT601 2.1 21.4 1.0 F01 B:EZT601 2.2 19.6 1.0 C26 B:EZT601 2.4 18.1 1.0 C25 B:EZT601 2.6 18.1 1.0 CD1 B:PHE425 3.2 13.6 1.0 CD1 B:LEU402 3.5 11.8 1.0 CZ B:PHE404 3.6 11.1 1.0 CA B:PHE425 3.6 13.0 1.0 C21 B:EZT601 3.7 18.2 1.0 CG B:PHE425 3.8 13.7 1.0 CB B:PHE425 3.8 12.9 1.0 CD1 B:LEU428 3.9 10.6 1.0 C24 B:EZT601 4.0 18.3 1.0 CE1 B:PHE425 4.0 16.8 1.0 N B:PHE425 4.1 12.0 1.0 C20 B:EZT601 4.3 15.9 1.0 CE2 B:PHE404 4.4 13.8 1.0 CG B:MET421 4.5 28.8 1.0 CE1 B:PHE404 4.6 11.3 1.0 C22 B:EZT601 4.8 17.3 1.0 C B:ILE424 4.8 13.2 1.0 CD2 B:PHE425 4.9 14.8 1.0 C23 B:EZT601 4.9 17.0 1.0 O B:MET421 4.9 19.6 1.0 CG2 B:ILE424 5.0 10.2 1.0 CG B:LEU402 5.0 10.8 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:21.4 occ:1.00 F03 B:EZT601 0.0 21.4 1.0 C27 B:EZT601 1.3 19.5 1.0 F02 B:EZT601 2.1 20.3 1.0 F01 B:EZT601 2.2 19.6 1.0 C26 B:EZT601 2.3 18.1 1.0 C21 B:EZT601 3.1 18.2 1.0 C20 B:EZT601 3.1 15.9 1.0 CG2 B:ILE424 3.3 10.2 1.0 C25 B:EZT601 3.4 18.1 1.0 N B:PHE425 3.5 12.0 1.0 CB B:ILE424 3.6 12.9 1.0 O B:MET421 3.7 19.6 1.0 CA B:PHE425 3.9 13.0 1.0 C B:ILE424 3.9 13.2 1.0 CD1 B:LEU428 4.1 10.6 1.0 CG B:MET421 4.1 28.8 1.0 CB B:PHE425 4.3 12.9 1.0 CA B:ILE424 4.3 12.7 1.0 C22 B:EZT601 4.3 17.3 1.0 C19 B:EZT601 4.4 16.0 1.0 O B:ILE424 4.5 12.1 1.0 C B:MET421 4.6 21.8 1.0 C24 B:EZT601 4.6 18.3 1.0 C15 B:EZT601 4.6 17.1 1.0 C16 B:EZT601 4.7 15.7 1.0 CD1 B:PHE425 4.7 13.6 1.0 CA B:MET421 4.8 23.5 1.0 CB B:MET421 4.8 23.7 1.0 C14 B:EZT601 4.9 15.0 1.0 CG1 B:ILE424 4.9 12.0 1.0 CG B:PHE425 4.9 13.7 1.0 C23 B:EZT601 5.0 17.0 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Er Alpha Ligand Binding Domain with the Agonist Ortho-Trifluoromethylphenylvinyl Estradiol within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:19.6 occ:1.00 F01 B:EZT601 0.0 19.6 1.0 C27 B:EZT601 1.3 19.5 1.0 F03 B:EZT601 2.2 21.4 1.0 F02 B:EZT601 2.2 20.3 1.0 C26 B:EZT601 2.4 18.1 1.0 C20 B:EZT601 3.1 15.9 1.0 C21 B:EZT601 3.1 18.2 1.0 CD1 B:LEU428 3.5 10.6 1.0 C25 B:EZT601 3.5 18.1 1.0 CZ B:PHE404 3.5 11.1 1.0 C14 B:EZT601 3.6 15.0 1.0 C7 B:EZT601 3.8 15.6 1.0 CE1 B:PHE404 3.8 11.3 1.0 C15 B:EZT601 3.9 17.1 1.0 C19 B:EZT601 4.1 16.0 1.0 C8 B:EZT601 4.2 14.6 1.0 CG2 B:ILE424 4.3 10.2 1.0 C22 B:EZT601 4.5 17.3 1.0 C16 B:EZT601 4.5 15.7 1.0 C9 B:EZT601 4.6 16.6 1.0 C17 B:EZT601 4.7 16.9 1.0 C24 B:EZT601 4.7 18.3 1.0 CE2 B:PHE404 4.8 13.8 1.0 C13 B:EZT601 4.8 15.0 1.0 CD1 B:LEU402 4.8 11.8 1.0 CD2 B:LEU391 4.9 8.3 1.0 C6 B:EZT601 4.9 13.5 1.0

K.W.Nettles, J.B.Bruning, G.Gil, E.E.O'neill, J.Nowak, Y.Guo, Y.Kim, E.R.Desombre, R.Dilis, R.N.Hanson, A.Joachimiak, G.L.Greene. Structural Plasticity in the Oestrogen Receptor Ligand-Binding Domain. Embo Rep. V. 8 563 2007.
ISSN: ISSN 1469-221X
PubMed: 17468738
DOI: 10.1038/SJ.EMBOR.7400963