Fluorine in PDB 4iw6: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 7B

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 7B, PDB code: 4iw6 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)	46.20 / 1.98
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.727, 81.627, 58.474, 90.00, 109.77, 90.00
R / Rfree (%)	18.1 / 22.7

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 7B (pdb code 4iw6). 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, 7B, PDB code: 4iw6:
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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.9 occ:1.00 F10 A:1GU601 0.0 38.9 1.0 C09 A:1GU601 1.4 38.9 1.0 F12 A:1GU601 2.2 40.3 1.0 F11 A:1GU601 2.3 42.4 1.0 C08 A:1GU601 2.4 32.1 1.0 C07 A:1GU601 3.0 28.4 1.0 N06 A:1GU601 3.1 27.1 1.0 CD2 A:LEU525 3.2 35.9 1.0 CD2 A:HIS524 3.3 49.4 1.0 CE A:MET421 3.5 51.8 1.0 CE A:MET343 3.6 42.3 1.0 C13 A:1GU601 3.6 30.9 1.0 CG A:LEU525 3.9 33.7 1.0 CG A:HIS524 4.2 47.7 1.0 NE2 A:HIS524 4.2 54.4 1.0 SD A:MET421 4.3 62.2 1.0 SD A:MET343 4.4 47.1 1.0 C16 A:1GU601 4.4 29.4 1.0 N05 A:1GU601 4.5 27.6 1.0 CB A:HIS524 4.5 39.1 1.0 CD1 A:LEU525 4.7 33.8 1.0 C14 A:1GU601 4.8 29.9 1.0 O A:GLY521 4.8 31.7 1.0 N A:LEU525 5.0 35.7 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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.4 occ:1.00 F11 A:1GU601 0.0 42.4 1.0 C09 A:1GU601 1.4 38.9 1.0 F12 A:1GU601 2.3 40.3 1.0 F10 A:1GU601 2.3 38.9 1.0 C08 A:1GU601 2.4 32.1 1.0 C13 A:1GU601 2.8 30.9 1.0 CD1 A:ILE424 3.1 36.7 1.0 CD2 A:HIS524 3.4 49.4 1.0 SD A:MET421 3.5 62.2 1.0 CE A:MET421 3.6 51.8 1.0 CG A:HIS524 3.6 47.7 1.0 CB A:HIS524 3.7 39.1 1.0 C07 A:1GU601 3.7 28.4 1.0 CA A:GLY521 4.1 29.8 1.0 CG1 A:ILE424 4.2 37.8 1.0 NE2 A:HIS524 4.2 54.4 1.0 C14 A:1GU601 4.3 29.9 1.0 CG2 A:ILE424 4.3 33.1 1.0 CB A:ILE424 4.4 35.6 1.0 N06 A:1GU601 4.4 27.1 1.0 ND1 A:HIS524 4.5 52.9 1.0 O A:GLY521 4.5 31.7 1.0 CE1 A:HIS524 4.8 56.9 1.0 C A:GLY521 4.8 32.2 1.0 C16 A:1GU601 4.9 29.4 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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:40.3 occ:1.00 F12 A:1GU601 0.0 40.3 1.0 C09 A:1GU601 1.4 38.9 1.0 F10 A:1GU601 2.2 38.9 1.0 F11 A:1GU601 2.3 42.4 1.0 C08 A:1GU601 2.4 32.1 1.0 C07 A:1GU601 2.9 28.4 1.0 N06 A:1GU601 3.0 27.1 1.0 O A:GLY521 3.2 31.7 1.0 CA A:GLY521 3.2 29.8 1.0 CG A:LEU525 3.5 33.7 1.0 C A:GLY521 3.5 32.2 1.0 C13 A:1GU601 3.6 30.9 1.0 CD2 A:LEU525 3.7 35.9 1.0 CD1 A:LEU525 3.9 33.8 1.0 CB A:HIS524 4.2 39.1 1.0 C16 A:1GU601 4.3 29.4 1.0 N05 A:1GU601 4.3 27.6 1.0 CD2 A:HIS524 4.4 49.4 1.0 CD1 A:ILE424 4.5 36.7 1.0 CE A:MET388 4.5 26.2 1.0 CD2 A:LEU384 4.6 27.2 1.0 CG A:HIS524 4.6 47.7 1.0 N A:GLY521 4.6 28.0 1.0 N A:LEU525 4.6 35.7 1.0 N A:MET522 4.7 28.0 1.0 CB A:LEU525 4.8 33.7 1.0 C14 A:1GU601 4.8 29.9 1.0 C17 A:1GU601 5.0 26.4 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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:51.0 occ:1.00 F10 B:1GU601 0.0 51.0 1.0 C09 B:1GU601 1.4 49.6 1.0 F11 B:1GU601 2.3 47.1 1.0 F12 B:1GU601 2.3 49.6 1.0 C08 B:1GU601 2.4 34.9 1.0 C13 B:1GU601 2.8 35.2 1.0 CD1 B:ILE424 2.9 48.2 1.0 C07 B:1GU601 3.7 34.1 1.0 ND1 B:HIS524 3.8 61.9 1.0 CG B:MET421 3.9 74.2 1.0 CG1 B:ILE424 3.9 48.0 1.0 CG B:HIS524 4.0 59.2 1.0 CB B:ILE424 4.0 45.4 1.0 CB B:HIS524 4.0 48.9 1.0 CG2 B:ILE424 4.1 41.1 1.0 CA B:GLY521 4.2 34.3 1.0 C14 B:1GU601 4.3 32.9 1.0 CB B:MET421 4.4 79.2 1.0 CA B:MET421 4.4 80.0 1.0 SD B:MET421 4.4 0.3 1.0 N06 B:1GU601 4.5 31.1 1.0 CE1 B:HIS524 4.5 63.9 1.0 O B:GLY521 4.8 39.1 1.0 CD2 B:HIS524 4.8 63.7 1.0 C16 B:1GU601 4.9 31.2 1.0 C B:GLY521 5.0 36.0 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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:47.1 occ:1.00 F11 B:1GU601 0.0 47.1 1.0 C09 B:1GU601 1.4 49.6 1.0 F10 B:1GU601 2.3 51.0 1.0 F12 B:1GU601 2.3 49.6 1.0 C08 B:1GU601 2.4 34.9 1.0 C07 B:1GU601 2.9 34.1 1.0 N06 B:1GU601 3.0 31.1 1.0 CA B:GLY521 3.3 34.3 1.0 O B:GLY521 3.3 39.1 1.0 C13 B:1GU601 3.7 35.2 1.0 C B:GLY521 3.7 36.0 1.0 CG B:LEU525 3.7 43.9 1.0 CD2 B:LEU525 3.9 47.8 1.0 CD1 B:LEU525 4.1 45.7 1.0 CD1 B:ILE424 4.2 48.2 1.0 C16 B:1GU601 4.3 31.2 1.0 ND1 B:HIS524 4.3 61.9 1.0 CB B:HIS524 4.3 48.9 1.0 N05 B:1GU601 4.3 31.2 1.0 N B:GLY521 4.7 34.5 1.0 CG B:HIS524 4.7 59.2 1.0 N B:LEU525 4.7 44.3 1.0 CE B:MET388 4.7 29.5 1.0 CD2 B:LEU384 4.8 31.9 1.0 N B:MET522 4.8 36.0 1.0 C14 B:1GU601 4.8 32.9 1.0 CB B:LEU525 4.9 42.7 1.0 C17 B:1GU601 5.0 30.6 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, 7B


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, 7B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:49.6 occ:1.00 F12 B:1GU601 0.0 49.6 1.0 C09 B:1GU601 1.4 49.6 1.0 F10 B:1GU601 2.3 51.0 1.0 F11 B:1GU601 2.3 47.1 1.0 C08 B:1GU601 2.4 34.9 1.0 C07 B:1GU601 3.1 34.1 1.0 ND1 B:HIS524 3.3 61.9 1.0 N06 B:1GU601 3.4 31.1 1.0 C13 B:1GU601 3.5 35.2 1.0 CD2 B:LEU525 3.9 47.8 1.0 CE1 B:HIS524 3.9 63.9 1.0 SD B:MET421 3.9 0.3 1.0 CE B:MET343 4.2 55.7 1.0 CG B:HIS524 4.2 59.2 1.0 SD B:MET343 4.3 65.3 1.0 CG B:MET421 4.3 74.2 1.0 C16 B:1GU601 4.4 31.2 1.0 CG B:LEU525 4.5 43.9 1.0 CB B:HIS524 4.6 48.9 1.0 C14 B:1GU601 4.7 32.9 1.0 N05 B:1GU601 4.7 31.2 1.0 CB B:MET421 4.9 79.2 1.0 NE2 B:HIS524 4.9 65.8 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