Fluorine in PDB 1yye: Crystal Structure of Estrogen Receptor Beta Complexed with Way-202196

The structure of Crystal Structure of Estrogen Receptor Beta Complexed with Way-202196, PDB code: 1yye was solved by R.E.Mewshaw, R.J.Edsall Jr., C.Yang, E.S.Manas, Z.B.Xu, R.A.Henderson, J.C.Keith Jr., H.A.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.075, 88.504, 100.139, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 26.9

The binding sites of Fluorine atom in the Crystal Structure of Estrogen Receptor Beta Complexed with Way-202196 (pdb code 1yye). 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 Estrogen Receptor Beta Complexed with Way-202196, PDB code: 1yye:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with Way-202196


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 Estrogen Receptor Beta Complexed with Way-202196 within 5.0Å range: probe atom residue distance (Å) B Occ A:F531 b:16.9 occ:1.00 F11 A:196531 0.0 16.9 1.0 C2 A:196531 1.3 15.2 1.0 C1 A:196531 2.4 15.2 1.0 C3 A:196531 2.4 15.4 1.0 O10 A:196531 2.8 15.4 1.0 O A:LEU339 3.1 12.5 1.0 C A:LEU339 3.1 11.8 1.0 N A:MET340 3.2 11.7 1.0 CA A:MET340 3.3 11.4 1.0 CG A:MET340 3.5 14.2 1.0 CB A:LEU343 3.6 14.8 1.0 CB A:LEU339 3.6 12.1 1.0 C6 A:196531 3.7 15.1 1.0 C4 A:196531 3.7 16.3 1.0 CD2 A:LEU343 3.9 13.5 1.0 CA A:LEU339 4.0 11.6 1.0 CB A:MET340 4.0 12.3 1.0 C5 A:196531 4.2 16.0 1.0 CG A:LEU343 4.3 16.4 1.0 CE2 A:PHE356 4.5 19.4 1.0 C A:MET340 4.5 11.6 1.0 O A:HOH533 4.6 15.4 1.0 CD2 A:PHE356 4.7 18.7 1.0 CA A:LEU343 4.8 16.0 1.0 N A:LEU343 4.8 14.3 1.0 CG A:LEU339 4.8 12.6 1.0 NH2 A:ARG346 4.9 14.3 1.0 C12 A:196531 4.9 17.2 1.0 O A:MET340 5.0 12.3 1.0 CD1 A:LEU339 5.0 13.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with Way-202196


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 Estrogen Receptor Beta Complexed with Way-202196 within 5.0Å range: probe atom residue distance (Å) B Occ B:F531 b:21.3 occ:1.00 F11 B:196531 0.0 21.3 1.0 C2 B:196531 1.3 21.6 1.0 C1 B:196531 2.4 22.3 1.0 C3 B:196531 2.4 21.6 1.0 O10 B:196531 2.8 22.9 1.0 O B:LEU339 2.9 14.6 1.0 C B:LEU339 3.0 13.8 1.0 N B:MET340 3.2 13.1 1.0 CA B:MET340 3.3 12.8 1.0 CB B:LEU343 3.3 17.6 1.0 CB B:LEU339 3.5 13.1 1.0 CD2 B:LEU343 3.5 17.9 1.0 CG B:MET340 3.6 14.7 1.0 C6 B:196531 3.7 22.2 1.0 C4 B:196531 3.7 22.0 1.0 CA B:LEU339 3.9 13.8 1.0 CB B:MET340 4.0 13.7 1.0 CG B:LEU343 4.0 18.6 1.0 C5 B:196531 4.2 21.7 1.0 C B:MET340 4.4 12.9 1.0 O B:HOH535 4.5 17.1 1.0 CA B:LEU343 4.6 17.9 1.0 N B:LEU343 4.7 16.9 1.0 CD1 B:LEU343 4.8 18.4 1.0 CG B:LEU339 4.8 15.0 1.0 O B:MET340 4.8 13.9 1.0 O B:MET336 5.0 14.1 1.0 C12 B:196531 5.0 23.1 1.0 CD1 B:LEU339 5.0 16.6 1.0 CE2 B:PHE356 5.0 27.0 1.0

R.E.Mewshaw, R.J.Edsall Jr., C.Yang, E.S.Manas, Z.B.Xu, R.A.Henderson, J.C.Keith Jr., H.A.Harris. Erbeta Ligands. 3. Exploiting Two Binding Orientations of the 2-Phenylnaphthalene Scaffold to Achieve Erbeta Selectivity J.Med.Chem. V. 48 3953 2005.
ISSN: ISSN 0022-2623
PubMed: 15943471
DOI: 10.1021/JM058173S