Fluorine in PDB 4ivw: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B, PDB code: 4ivw was solved by J.C.Nwachukwu, S.Srinivasan, A.A.Parent, V.Cavett, J.Nowak, T.S.Hughes, D.J.Kojetin, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.14 / 2.06
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.480, 81.400, 58.602, 90.00, 109.82, 90.00
R / Rfree (%)	18.5 / 23

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B (pdb code 4ivw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B, PDB code: 4ivw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


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 the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:41.9 occ:1.00 F13 A:1GJ601 0.0 41.9 1.0 C12 A:1GJ601 1.4 41.8 1.0 F15 A:1GJ601 2.3 43.8 1.0 F14 A:1GJ601 2.3 41.2 1.0 C11 A:1GJ601 2.4 35.0 1.0 C16 A:1GJ601 2.9 33.3 1.0 N17 A:1GJ601 2.9 33.1 1.0 O A:GLY521 3.0 35.2 1.0 CA A:GLY521 3.0 32.6 1.0 C A:GLY521 3.3 36.0 1.0 CG A:LEU525 3.5 42.1 1.0 C10 A:1GJ601 3.7 33.5 1.0 CD1 A:LEU525 3.8 41.0 1.0 CD2 A:LEU525 4.0 38.6 1.0 CD2 A:LEU384 4.3 28.4 1.0 CE A:MET388 4.3 28.1 1.0 C07 A:1GJ601 4.3 33.8 1.0 N18 A:1GJ601 4.3 35.1 1.0 N A:MET522 4.4 33.6 1.0 CB A:HIS524 4.4 49.6 1.0 N A:GLY521 4.4 33.6 1.0 ND1 A:HIS524 4.6 58.1 1.0 N A:LEU525 4.7 40.3 1.0 CD1 A:ILE424 4.7 45.2 1.0 CB A:LEU525 4.8 41.8 1.0 C09 A:1GJ601 4.9 35.3 1.0 CG A:HIS524 4.9 55.5 1.0 C06 A:1GJ601 5.0 32.7 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


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 the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:41.2 occ:1.00 F14 A:1GJ601 0.0 41.2 1.0 C12 A:1GJ601 1.4 41.8 1.0 F13 A:1GJ601 2.3 41.9 1.0 F15 A:1GJ601 2.3 43.8 1.0 C11 A:1GJ601 2.5 35.0 1.0 C16 A:1GJ601 3.0 33.3 1.0 N17 A:1GJ601 3.2 33.1 1.0 ND1 A:HIS524 3.2 58.1 1.0 CD2 A:LEU525 3.3 38.6 1.0 CE A:MET421 3.5 70.0 1.0 C10 A:1GJ601 3.7 33.5 1.0 CG A:LEU525 3.7 42.1 1.0 CE A:MET343 4.0 50.6 1.0 CE1 A:HIS524 4.1 61.0 1.0 CG A:HIS524 4.2 55.5 1.0 CB A:HIS524 4.3 49.6 1.0 O A:GLY521 4.4 35.2 1.0 C07 A:1GJ601 4.4 33.8 1.0 N18 A:1GJ601 4.5 35.1 1.0 CD1 A:LEU525 4.6 41.0 1.0 SD A:MET421 4.6 60.2 1.0 N A:LEU525 4.7 40.3 1.0 C25 A:1GJ601 4.8 37.0 1.0 C09 A:1GJ601 4.9 35.3 1.0 SD A:MET343 4.9 58.2 1.0 CB A:LEU525 4.9 41.8 1.0 CA A:LEU525 5.0 45.6 1.0 CA A:GLY521 5.0 32.6 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:43.8 occ:1.00 F15 A:1GJ601 0.0 43.8 1.0 C12 A:1GJ601 1.3 41.8 1.0 F13 A:1GJ601 2.3 41.9 1.0 F14 A:1GJ601 2.3 41.2 1.0 C11 A:1GJ601 2.4 35.0 1.0 C10 A:1GJ601 2.9 33.5 1.0 CD1 A:ILE424 3.3 45.2 1.0 ND1 A:HIS524 3.3 58.1 1.0 CE A:MET421 3.4 70.0 1.0 CB A:HIS524 3.6 49.6 1.0 CG A:HIS524 3.7 55.5 1.0 C16 A:1GJ601 3.7 33.3 1.0 CA A:GLY521 3.7 32.6 1.0 SD A:MET421 3.8 60.2 1.0 O A:GLY521 4.1 35.2 1.0 CE1 A:HIS524 4.2 61.0 1.0 CG2 A:ILE424 4.3 36.7 1.0 CG1 A:ILE424 4.3 44.5 1.0 C09 A:1GJ601 4.4 35.3 1.0 N17 A:1GJ601 4.4 33.1 1.0 C A:GLY521 4.4 36.0 1.0 CB A:ILE424 4.5 42.9 1.0 CD2 A:HIS524 4.7 63.0 1.0 N A:GLY521 4.9 33.6 1.0 C07 A:1GJ601 4.9 33.8 1.0 NE2 A:HIS524 5.0 66.4 1.0 CA A:HIS524 5.0 46.9 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:49.5 occ:1.00 F13 B:1GJ601 0.0 49.5 1.0 C12 B:1GJ601 1.4 50.5 1.0 F15 B:1GJ601 2.2 50.6 1.0 F14 B:1GJ601 2.3 53.2 1.0 C11 B:1GJ601 2.4 36.9 1.0 C16 B:1GJ601 2.9 35.7 1.0 CA B:GLY521 3.0 33.4 1.0 N17 B:1GJ601 3.0 33.3 1.0 O B:GLY521 3.2 40.4 1.0 C B:GLY521 3.4 38.2 1.0 C10 B:1GJ601 3.7 40.2 1.0 CG B:LEU525 3.8 42.8 1.0 CD1 B:LEU525 3.9 45.4 1.0 CD1 B:ILE424 4.3 54.0 1.0 C07 B:1GJ601 4.3 35.3 1.0 CE B:MET388 4.4 29.6 1.0 CD2 B:LEU525 4.4 49.2 1.0 N B:GLY521 4.4 35.6 1.0 N18 B:1GJ601 4.4 33.8 1.0 CD2 B:LEU384 4.5 31.6 1.0 N B:MET522 4.5 36.7 1.0 CB B:HIS524 4.6 56.5 1.0 CD2 B:HIS524 4.6 68.4 1.0 N B:LEU525 4.8 47.2 1.0 C09 B:1GJ601 4.9 37.5 1.0 CG B:HIS524 4.9 64.9 1.0 CB B:LEU525 4.9 43.4 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:53.2 occ:1.00 F14 B:1GJ601 0.0 53.2 1.0 C12 B:1GJ601 1.4 50.5 1.0 F15 B:1GJ601 2.3 50.6 1.0 F13 B:1GJ601 2.3 49.5 1.0 C11 B:1GJ601 2.5 36.9 1.0 C16 B:1GJ601 3.1 35.7 1.0 CE B:MET421 3.3 80.8 1.0 CD2 B:HIS524 3.3 68.4 1.0 N17 B:1GJ601 3.3 33.3 1.0 C10 B:1GJ601 3.6 40.2 1.0 CD2 B:LEU525 3.8 49.2 1.0 CG B:LEU525 4.0 42.8 1.0 NE2 B:HIS524 4.1 71.7 1.0 CG B:HIS524 4.2 64.9 1.0 SD B:MET421 4.2 86.3 1.0 CE B:MET343 4.4 63.6 1.0 C07 B:1GJ601 4.5 35.3 1.0 CB B:HIS524 4.6 56.5 1.0 O B:GLY521 4.6 40.4 1.0 N18 B:1GJ601 4.7 33.8 1.0 CD1 B:LEU525 4.7 45.4 1.0 C09 B:1GJ601 4.9 37.5 1.0 N B:LEU525 5.0 47.2 1.0 C25 B:1GJ601 5.0 38.5 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 6B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:50.6 occ:1.00 F15 B:1GJ601 0.0 50.6 1.0 C12 B:1GJ601 1.3 50.5 1.0 F13 B:1GJ601 2.2 49.5 1.0 F14 B:1GJ601 2.3 53.2 1.0 C11 B:1GJ601 2.4 36.9 1.0 C10 B:1GJ601 2.8 40.2 1.0 CD1 B:ILE424 2.8 54.0 1.0 CE B:MET421 3.6 80.8 1.0 C16 B:1GJ601 3.7 35.7 1.0 SD B:MET421 3.7 86.3 1.0 CD2 B:HIS524 3.7 68.4 1.0 CA B:GLY521 3.9 33.4 1.0 CG1 B:ILE424 4.0 51.6 1.0 CG B:HIS524 4.0 64.9 1.0 CB B:ILE424 4.0 46.5 1.0 CG2 B:ILE424 4.0 42.4 1.0 CB B:HIS524 4.1 56.5 1.0 C09 B:1GJ601 4.3 37.5 1.0 N17 B:1GJ601 4.5 33.3 1.0 O B:GLY521 4.5 40.4 1.0 NE2 B:HIS524 4.6 71.7 1.0 C B:GLY521 4.7 38.2 1.0 ND1 B:HIS524 4.9 69.5 1.0 C07 B:1GJ601 4.9 35.3 1.0 N B:GLY521 5.0 35.6 1.0

S.Srinivasan, J.C.Nwachukwu, A.A.Parent, V.Cavett, J.Nowak, T.S.Hughes, D.J.Kojetin, J.A.Katzenellenbogen, K.W.Nettles. Ligand Binding Dynamics Rewire Cellular Signaling Via Estrogen Receptor-Alpha Nat.Chem.Biol. V. 9 326 2013.
ISSN: ISSN 1552-4450
PubMed: 23524984
DOI: 10.1038/NCHEMBIO.1214