Fluorine in PDB 8dvb: Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone

The structure of Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone, PDB code: 8dvb was solved by G.R.Hancock, K.S.Young, D.J.Hosfield, C.Joiner, E.A.Sullivan, Y.Yildz, M.Laine, G.L.Greene, S.W.Fanning, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.12 / 2.19
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	103.096, 56.335, 87.348, 90, 103.25, 90
R / Rfree (%)	19.2 / 24.2

The binding sites of Fluorine atom in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone (pdb code 8dvb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone, PDB code: 8dvb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone


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 in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:71.3 occ:1.00 F1 A:TZI601 0.0 71.3 1.0 C32 A:TZI601 1.4 57.9 1.0 C31 A:TZI601 2.3 50.5 1.0 O A:HOH763 3.0 46.8 1.0 C30 A:TZI601 3.2 42.3 1.0 O A:VAL534 3.7 51.5 1.0 ND2 A:ASN532 3.8 88.8 1.0 OD1 A:ASN532 4.0 96.3 1.0 CG A:ASN532 4.0 89.6 1.0 N2 A:TZI601 4.2 39.3 1.0 C A:VAL534 4.4 47.2 1.0 CD2 A:LEU539 4.4 60.1 1.0 CA A:PRO535 4.5 43.6 1.0 O A:ASN532 4.6 69.9 1.0 N A:PRO535 4.6 48.4 1.0 C28 A:TZI601 4.8 33.8 1.0

Fluorine binding site 2 out of 2 in the Estrogen Receptor Alpha Ligand Binding Domain in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone


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 in Complex with (1'-(4- ((1-Butylpyrrolidin-3-Yl)Methoxy)Phenyl)-6'-Hydroxy-1',4'-Dihydro- 2'H-Spiro[Cyclopropane-1,3'-Isoquinolin]-2'-Yl)(Phenyl) Methanone within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:73.7 occ:1.00 F1 B:TZI601 0.0 73.7 1.0 C32 B:TZI601 1.4 67.0 1.0 C31 B:TZI601 2.4 52.4 1.0 C30 B:TZI601 3.7 45.0 1.0 N B:VAL533 4.2 54.5 1.0 C28 B:TZI601 4.3 37.5 1.0 N2 B:TZI601 4.5 41.0 1.0 O B:HOH735 4.8 36.6 1.0 OD2 B:ASP351 5.0 46.2 1.0

G.R.Hancock, K.S.Young, D.J.Hosfield, C.Joiner, E.A.Sullivan, Y.Yildz, M.Laine, G.L.Greene, S.W.Fanning. Estrogen Receptor Alpha Ligand Binding Domain To Be Published.