Fluorine in PDB 2q70: Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand

The structure of Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand, PDB code: 2q70 was solved by Y.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.93 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	62.558, 97.880, 174.156, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand (pdb code 2q70). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand, PDB code: 2q70:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F50 b:46.4 occ:1.00 F12 A:DC850 0.0 46.4 1.0 C11 A:DC850 1.4 46.8 1.0 F13 A:DC850 2.3 49.2 1.0 C10 A:DC850 2.4 45.5 1.0 C14 A:DC850 2.4 47.5 1.0 C8 A:DC850 3.1 45.1 1.0 C15 A:DC850 3.4 46.1 1.0 CB A:ALA350 3.7 33.3 1.0 CD1 A:LEU525 3.9 60.7 1.0 CG2 A:THR347 4.1 37.2 1.0 CD2 A:LEU525 4.2 61.4 1.0 CA A:THR347 4.3 39.2 1.0 CH2 A:TRP383 4.4 34.0 1.0 CZ3 A:TRP383 4.4 33.2 1.0 C6 A:DC850 4.6 43.2 1.0 CB A:THR347 4.6 40.1 1.0 C17 A:DC850 4.7 47.7 1.0 CG A:LEU525 4.7 62.4 1.0 O A:LEU346 4.8 38.1 1.0 N A:THR347 4.9 38.9 1.0

Fluorine binding site 2 out of 4 in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F50 b:49.2 occ:1.00 F13 A:DC850 0.0 49.2 1.0 C11 A:DC850 1.4 46.8 1.0 F12 A:DC850 2.3 46.4 1.0 C10 A:DC850 2.4 45.5 1.0 C14 A:DC850 2.4 47.5 1.0 C15 A:DC850 3.6 46.1 1.0 CD1 A:LEU384 3.6 34.4 1.0 C8 A:DC850 3.6 45.1 1.0 CD2 A:LEU525 3.7 61.4 1.0 CD2 A:LEU384 3.9 32.8 1.0 CH2 A:TRP383 4.0 34.0 1.0 CD1 A:LEU525 4.0 60.7 1.0 C17 A:DC850 4.2 47.7 1.0 CZ3 A:TRP383 4.3 33.2 1.0 CG A:LEU525 4.3 62.4 1.0 CG A:LEU384 4.4 31.1 1.0 CB A:LEU525 4.7 63.6 1.0 C4 A:DC850 4.7 47.5 1.0 O A:GLY521 4.8 41.6 1.0 C6 A:DC850 4.8 43.2 1.0 C18 A:DC850 4.8 49.8 1.0 O5 A:DC850 4.8 45.9 1.0

Fluorine binding site 3 out of 4 in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F51 b:53.1 occ:1.00 F12 B:DC851 0.0 53.1 1.0 C11 B:DC851 1.4 51.0 1.0 F13 B:DC851 2.3 52.0 1.0 C10 B:DC851 2.4 49.0 1.0 C14 B:DC851 2.4 50.4 1.0 C8 B:DC851 3.1 47.6 1.0 C15 B:DC851 3.4 47.6 1.0 CD2 B:LEU525 3.7 57.9 1.0 CB B:ALA350 3.9 42.0 1.0 CD1 B:LEU525 4.0 58.2 1.0 CH2 B:TRP383 4.3 35.2 1.0 CG B:LEU525 4.3 58.7 1.0 CZ3 B:TRP383 4.3 34.2 1.0 C6 B:DC851 4.6 44.8 1.0 CG2 B:THR347 4.7 49.2 1.0 C17 B:DC851 4.7 48.3 1.0 CD1 B:LEU384 4.8 33.8 1.0 CA B:THR347 4.8 47.8 1.0

Fluorine binding site 4 out of 4 in the Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Estrogen Receptor Alpha Ligand-Binding Domain Complxed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F51 b:52.0 occ:1.00 F13 B:DC851 0.0 52.0 1.0 C11 B:DC851 1.4 51.0 1.0 F12 B:DC851 2.3 53.1 1.0 C10 B:DC851 2.4 49.0 1.0 C14 B:DC851 2.4 50.4 1.0 CD1 B:LEU525 3.1 58.2 1.0 CD1 B:LEU384 3.2 33.8 1.0 C15 B:DC851 3.6 47.6 1.0 C8 B:DC851 3.6 47.6 1.0 CD2 B:LEU384 3.7 32.8 1.0 CG B:LEU525 3.7 58.7 1.0 CD2 B:LEU525 4.0 57.9 1.0 CH2 B:TRP383 4.0 35.2 1.0 CG B:LEU384 4.1 33.2 1.0 C17 B:DC851 4.1 48.3 1.0 CZ3 B:TRP383 4.3 34.2 1.0 O B:GLY521 4.6 44.8 1.0 C4 B:DC851 4.7 46.2 1.0 C18 B:DC851 4.7 49.7 1.0 C6 B:DC851 4.8 44.8 1.0 O5 B:DC851 4.9 45.6 1.0 C B:GLY521 5.0 44.7 1.0

T.I.Richardson, J.A.Dodge, G.L.Durst, L.A.Pfeifer, J.Shah, Y.Wang, J.D.Durbin, V.Krishnan, B.H.Norman. Benzopyrans As Selective Estrogen Receptor Beta Agonists (Serbas). Part 3: Synthesis of Cyclopentanone and Cyclohexanone Intermediates For C-Ring Modification. Bioorg.Med.Chem.Lett. V. 17 4824 2007.
ISSN: ISSN 0960-894X
PubMed: 17614275
DOI: 10.1016/J.BMCL.2007.06.052