Fluorine in PDB 1yin: Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F

The structure of Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F, PDB code: 1yin was solved by P.M.Fitzgerald, N.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.20
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.850, 58.850, 277.830, 90.00, 90.00, 120.00
R / Rfree (%)	17.9 / 29.6

The binding sites of Fluorine atom in the Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F (pdb code 1yin). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F, PDB code: 1yin:

Fluorine binding site 1 out of 1 in the Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Compound 3F within 5.0Å range: probe atom residue distance (Å) B Occ A:F600 b:60.5 occ:1.00 F10 A:CM3600 0.0 60.5 1.0 C9 A:CM3600 1.3 35.6 1.0 C7 A:CM3600 2.3 36.7 1.0 C11 A:CM3600 2.4 35.1 1.0 O8 A:CM3600 2.6 40.0 1.0 C12 A:CM3600 3.0 35.8 1.0 C13 A:CM3600 3.2 27.4 1.0 C6 A:CM3600 3.6 36.0 1.0 C4 A:CM3600 3.6 34.8 1.0 C A:LEU387 3.7 29.3 1.0 O A:LEU387 3.7 31.9 1.0 CB A:LEU387 3.7 29.8 1.0 N A:MET388 3.8 23.7 1.0 CB A:LEU391 3.9 28.9 1.0 CA A:MET388 3.9 27.1 1.0 CD2 A:LEU391 3.9 31.6 1.0 C5 A:CM3600 4.1 35.5 1.0 CG A:MET388 4.1 26.2 1.0 CA A:LEU387 4.3 28.3 1.0 CG A:LEU391 4.5 27.8 1.0 C1 A:CM3600 4.5 37.1 1.0 CB A:MET388 4.6 24.9 1.0 CD1 A:LEU387 4.8 32.1 1.0 CG A:LEU387 4.8 29.5 1.0 O3 A:CM3600 4.8 36.6 1.0 C26 A:CM3600 4.9 38.5 1.0

Q.Tan, T.A.Blizzard, J.D.Morgan, E.T.Birzin, W.Chan, Y.T.Yang, L.Y.Pai, E.C.Hayes, C.A.Dasilva, S.Warrier, J.Yudkovitz, H.A.Wilkinson, N.Sharma, P.M.Fitzgerald, S.Li, L.Colwell, J.E.Fisher, S.Adamski, A.A.Reszka, D.Kimmel, F.Dininno, S.P.Rohrer, L.P.Freedman, J.M.Schaeffer, M.L.Hammond. Estrogen Receptor Ligands. Part 10: Chromanes: Old Scaffolds For New Serams. Bioorg.Med.Chem.Lett. V. 15 1675 2005.
ISSN: ISSN 0960-894X
PubMed: 15745820
DOI: 10.1016/J.BMCL.2005.01.046