Fluorine in PDB 2z4b: Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand

The structure of Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand, PDB code: 2z4b was solved by Y.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.76 / 2.34
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	63.523, 63.523, 250.837, 90.00, 90.00, 120.00
R / Rfree (%)	n/a / n/a

The binding sites of Fluorine atom in the Estrogen Receptor Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand (pdb code 2z4b). 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 Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand, PDB code: 2z4b:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed 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 Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F80 b:41.7 occ:1.00 F12 A:DC880 0.0 41.7 1.0 C11 A:DC880 1.4 41.1 1.0 F13 A:DC880 2.3 42.8 1.0 C10 A:DC880 2.4 41.8 1.0 C14 A:DC880 2.4 42.2 1.0 CG2 A:ILE376 3.2 40.4 1.0 CD1 A:LEU380 3.4 33.2 1.0 CE1 A:PHE377 3.5 37.2 1.0 C8 A:DC880 3.5 42.2 1.0 C15 A:DC880 3.6 43.3 1.0 CD1 A:PHE377 3.6 38.4 1.0 CB A:ILE376 4.0 42.5 1.0 CE A:MET340 4.4 28.9 1.0 CZ A:PHE356 4.5 34.7 1.0 CG A:LEU380 4.6 33.3 1.0 C17 A:DC880 4.7 45.4 1.0 N A:PHE377 4.7 41.0 1.0 CZ A:PHE377 4.7 37.8 1.0 C A:ILE376 4.8 42.3 1.0 CD1 A:ILE373 4.9 46.3 1.0 C6 A:DC880 4.9 42.1 1.0 CD1 A:ILE376 4.9 41.7 1.0 CE1 A:PHE356 4.9 34.1 1.0 CG A:PHE377 5.0 37.1 1.0

Fluorine binding site 2 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed 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 Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F80 b:42.8 occ:1.00 F13 A:DC880 0.0 42.8 1.0 C11 A:DC880 1.4 41.1 1.0 F12 A:DC880 2.3 41.7 1.0 C14 A:DC880 2.4 42.2 1.0 C10 A:DC880 2.4 41.8 1.0 C15 A:DC880 3.2 43.3 1.0 CD1 A:ILE373 3.4 46.3 1.0 C17 A:DC880 3.5 45.4 1.0 C8 A:DC880 3.5 42.2 1.0 CE1 A:PHE377 3.6 37.2 1.0 CD1 A:LEU298 3.6 42.5 1.0 C4 A:DC880 4.0 45.6 1.0 C18 A:DC880 4.1 47.1 1.0 CG2 A:ILE373 4.2 47.4 1.0 O5 A:DC880 4.3 43.5 1.0 CD1 A:PHE377 4.4 38.4 1.0 CZ A:PHE377 4.4 37.8 1.0 CG1 A:ILE373 4.5 48.0 1.0 C6 A:DC880 4.5 42.1 1.0 CG2 A:ILE376 4.8 40.4 1.0 CE A:MET295 4.9 61.8 1.0 CG A:LEU298 4.9 42.5 1.0 CZ A:PHE356 4.9 34.7 1.0 CB A:ILE373 4.9 50.2 1.0 C3 A:DC880 4.9 47.4 1.0 C1 A:DC880 5.0 48.5 1.0

Fluorine binding site 3 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed 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 Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F81 b:40.1 occ:1.00 F12 B:DC881 0.0 40.1 1.0 C11 B:DC881 1.4 38.2 1.0 F13 B:DC881 2.3 39.9 1.0 C10 B:DC881 2.4 38.3 1.0 C14 B:DC881 2.4 39.4 1.0 CG2 B:ILE376 3.2 39.6 1.0 C8 B:DC881 3.5 39.2 1.0 CD1 B:LEU380 3.5 33.3 1.0 CE1 B:PHE377 3.5 36.8 1.0 C15 B:DC881 3.6 41.1 1.0 CD1 B:PHE377 3.7 37.5 1.0 CB B:ILE376 3.9 41.4 1.0 CE B:MET340 4.4 31.8 1.0 CZ B:PHE356 4.6 31.2 1.0 C17 B:DC881 4.7 43.4 1.0 CG B:LEU380 4.7 34.8 1.0 CD1 B:ILE376 4.7 42.9 1.0 N B:PHE377 4.7 40.6 1.0 CZ B:PHE377 4.8 37.8 1.0 C B:ILE376 4.8 41.2 1.0 CD1 B:ILE373 4.8 49.4 1.0 C6 B:DC881 4.9 39.7 1.0 CE1 B:PHE356 5.0 32.3 1.0 CG1 B:ILE376 5.0 40.9 1.0 CG2 B:ILE373 5.0 47.0 1.0

Fluorine binding site 4 out of 4 in the Estrogen Receptor Beta Ligand-Binding Domain Complexed 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 Beta Ligand-Binding Domain Complexed to A Benzopyran Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F81 b:39.9 occ:1.00 F13 B:DC881 0.0 39.9 1.0 C11 B:DC881 1.4 38.2 1.0 F12 B:DC881 2.3 40.1 1.0 C14 B:DC881 2.4 39.4 1.0 C10 B:DC881 2.4 38.3 1.0 C15 B:DC881 3.3 41.1 1.0 CD1 B:ILE373 3.4 49.4 1.0 C8 B:DC881 3.5 39.2 1.0 C17 B:DC881 3.5 43.4 1.0 CD1 B:LEU298 3.6 44.5 1.0 CE1 B:PHE377 3.7 36.8 1.0 C4 B:DC881 4.0 44.6 1.0 C18 B:DC881 4.1 45.5 1.0 CG2 B:ILE373 4.2 47.0 1.0 O5 B:DC881 4.3 42.8 1.0 CG1 B:ILE373 4.4 49.2 1.0 CD1 B:PHE377 4.5 37.5 1.0 C6 B:DC881 4.5 39.7 1.0 CZ B:PHE377 4.5 37.8 1.0 CE B:MET295 4.7 61.1 1.0 CB B:ILE373 4.9 49.4 1.0 CG B:LEU298 4.9 44.9 1.0 C3 B:DC881 4.9 45.2 1.0 CZ B:PHE356 4.9 31.2 1.0 CG2 B:ILE376 4.9 39.6 1.0 C1 B:DC881 5.0 48.1 1.0 SD B:MET295 5.0 63.1 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