Fluorine in PDB 4iv4: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 5B

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 5B, PDB code: 4iv4 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)	39.90 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.356, 80.508, 58.192, 90.00, 109.84, 90.00
R / Rfree (%)	19.3 / 23.7

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 5B (pdb code 4iv4). 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, 5B, PDB code: 4iv4:
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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.6 occ:1.00 F01 A:1GS601 0.0 38.6 1.0 C07 A:1GS601 1.3 37.2 1.0 F02 A:1GS601 2.2 35.9 1.0 F03 A:1GS601 2.2 40.9 1.0 C06 A:1GS601 2.3 31.0 1.0 C08 A:1GS601 2.6 23.0 1.0 SD A:MET421 3.3 54.7 1.0 CE A:MET421 3.3 69.5 1.0 CD2 A:HIS524 3.4 49.6 1.0 C05 A:1GS601 3.5 32.2 1.0 CD1 A:ILE424 3.6 45.9 1.0 CG A:HIS524 3.9 48.3 1.0 C09 A:1GS601 4.0 25.6 1.0 CB A:HIS524 4.1 43.4 1.0 NE2 A:HIS524 4.2 54.7 1.0 CA A:GLY521 4.3 32.1 1.0 N02 A:1GS601 4.3 32.2 1.0 CG2 A:ILE424 4.5 25.2 1.0 CB A:ILE424 4.6 39.2 1.0 O A:GLY521 4.6 34.2 1.0 CG1 A:ILE424 4.6 43.0 1.0 C11 A:1GS601 4.7 31.3 1.0 ND1 A:HIS524 4.9 51.4 1.0 C10 A:1GS601 4.9 28.4 1.0 C A:GLY521 5.0 35.0 1.0 CG A:MET421 5.0 43.0 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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:35.9 occ:1.00 F02 A:1GS601 0.0 35.9 1.0 C07 A:1GS601 1.4 37.2 1.0 F03 A:1GS601 2.1 40.9 1.0 F01 A:1GS601 2.2 38.6 1.0 C06 A:1GS601 2.3 31.0 1.0 C05 A:1GS601 2.9 32.2 1.0 N02 A:1GS601 3.1 32.2 1.0 CD2 A:LEU525 3.3 36.9 1.0 CD2 A:HIS524 3.4 49.6 1.0 C08 A:1GS601 3.5 23.0 1.0 CE A:MET421 3.6 69.5 1.0 CG A:LEU525 3.9 36.7 1.0 CE A:MET343 3.9 36.3 1.0 N01 A:1GS601 4.2 32.2 1.0 C11 A:1GS601 4.2 31.3 1.0 SD A:MET421 4.3 54.7 1.0 NE2 A:HIS524 4.3 54.7 1.0 CG A:HIS524 4.4 48.3 1.0 O A:GLY521 4.6 34.2 1.0 CD1 A:LEU525 4.6 32.6 1.0 C09 A:1GS601 4.7 25.6 1.0 CB A:HIS524 4.7 43.4 1.0 SD A:MET343 4.8 53.9 1.0 C02 A:1GS601 4.8 31.1 1.0 C12 A:1GS601 4.8 27.4 1.0 C03 A:1GS601 4.9 29.9 1.0 C10 A:1GS601 4.9 28.4 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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:40.9 occ:1.00 F03 A:1GS601 0.0 40.9 1.0 C07 A:1GS601 1.3 37.2 1.0 F02 A:1GS601 2.1 35.9 1.0 F01 A:1GS601 2.2 38.6 1.0 C06 A:1GS601 2.3 31.0 1.0 C05 A:1GS601 2.9 32.2 1.0 N02 A:1GS601 3.2 32.2 1.0 CA A:GLY521 3.2 32.1 1.0 O A:GLY521 3.2 34.2 1.0 C08 A:1GS601 3.4 23.0 1.0 C A:GLY521 3.5 35.0 1.0 CG A:LEU525 3.8 36.7 1.0 CD2 A:LEU525 4.0 36.9 1.0 CD1 A:LEU525 4.1 32.6 1.0 C11 A:1GS601 4.2 31.3 1.0 N01 A:1GS601 4.2 32.2 1.0 CE A:MET388 4.3 31.0 1.0 CD2 A:HIS524 4.4 49.6 1.0 CB A:HIS524 4.5 43.4 1.0 C09 A:1GS601 4.5 25.6 1.0 CD1 A:ILE424 4.6 45.9 1.0 N A:GLY521 4.6 31.8 1.0 CD2 A:LEU384 4.6 25.4 1.0 N A:MET522 4.7 35.7 1.0 CG A:HIS524 4.8 48.3 1.0 C12 A:1GS601 4.8 27.4 1.0 C10 A:1GS601 4.8 28.4 1.0 N A:LEU525 5.0 35.6 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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:51.5 occ:1.00 F01 B:1GS601 0.0 51.5 1.0 C07 B:1GS601 1.3 51.5 1.0 F02 B:1GS601 2.2 48.9 1.0 F03 B:1GS601 2.2 53.3 1.0 C06 B:1GS601 2.3 48.3 1.0 C08 B:1GS601 2.6 46.9 1.0 SD B:MET421 2.8 90.3 1.0 CE B:MET421 3.2 0.3 1.0 CD1 B:ILE424 3.3 48.8 1.0 C05 B:1GS601 3.5 42.8 1.0 CD2 B:HIS524 3.6 63.7 1.0 C09 B:1GS601 4.0 47.5 1.0 CG B:HIS524 4.1 62.6 1.0 NE2 B:HIS524 4.2 65.7 1.0 CB B:ILE424 4.2 41.2 1.0 CG1 B:ILE424 4.3 46.5 1.0 CG2 B:ILE424 4.3 29.2 1.0 N02 B:1GS601 4.3 41.1 1.0 CG B:MET421 4.4 60.0 1.0 CB B:HIS524 4.5 57.0 1.0 C11 B:1GS601 4.6 44.6 1.0 CA B:GLY521 4.6 34.7 1.0 CA B:MET421 4.7 61.5 1.0 CB B:MET421 4.8 61.8 1.0 C10 B:1GS601 4.9 46.6 1.0 ND1 B:HIS524 4.9 67.0 1.0 CE1 B:HIS524 5.0 68.2 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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:48.9 occ:1.00 F02 B:1GS601 0.0 48.9 1.0 C07 B:1GS601 1.4 51.5 1.0 F03 B:1GS601 2.2 53.3 1.0 F01 B:1GS601 2.2 51.5 1.0 C06 B:1GS601 2.3 48.3 1.0 C05 B:1GS601 2.9 42.8 1.0 N02 B:1GS601 3.1 41.1 1.0 CE B:MET421 3.1 0.3 1.0 CD2 B:HIS524 3.5 63.7 1.0 C08 B:1GS601 3.5 46.9 1.0 SD B:MET421 3.7 90.3 1.0 CE B:MET343 4.0 43.7 1.0 N01 B:1GS601 4.2 41.4 1.0 C11 B:1GS601 4.2 44.6 1.0 NE2 B:HIS524 4.3 65.7 1.0 CG B:HIS524 4.5 62.6 1.0 C09 B:1GS601 4.7 47.5 1.0 CB B:LEU525 4.8 60.7 1.0 C12 B:1GS601 4.8 43.0 1.0 C03 B:1GS601 4.8 39.6 1.0 SD B:MET343 4.8 63.3 1.0 C02 B:1GS601 4.9 39.4 1.0 CB B:HIS524 4.9 57.0 1.0 O B:GLY521 4.9 41.8 1.0 C10 B:1GS601 4.9 46.6 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, 5B


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, 5B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:53.3 occ:1.00 F03 B:1GS601 0.0 53.3 1.0 C07 B:1GS601 1.3 51.5 1.0 F02 B:1GS601 2.2 48.9 1.0 F01 B:1GS601 2.2 51.5 1.0 C06 B:1GS601 2.3 48.3 1.0 C05 B:1GS601 2.9 42.8 1.0 CA B:GLY521 3.2 34.7 1.0 N02 B:1GS601 3.2 41.1 1.0 C08 B:1GS601 3.4 46.9 1.0 O B:GLY521 3.5 41.8 1.0 C B:GLY521 3.7 38.7 1.0 CD1 B:ILE424 3.7 48.8 1.0 CD2 B:HIS524 4.1 63.7 1.0 C11 B:1GS601 4.2 44.6 1.0 N01 B:1GS601 4.3 41.4 1.0 CB B:HIS524 4.3 57.0 1.0 N B:GLY521 4.5 30.1 1.0 CD2 B:LEU525 4.5 63.2 1.0 CG B:HIS524 4.5 62.6 1.0 C09 B:1GS601 4.5 47.5 1.0 CE B:MET388 4.6 26.2 1.0 SD B:MET421 4.7 90.3 1.0 CE B:MET421 4.8 0.3 1.0 N B:LEU525 4.8 54.4 1.0 C10 B:1GS601 4.9 46.6 1.0 C12 B:1GS601 4.9 43.0 1.0 CG2 B:ILE424 4.9 29.2 1.0 CB B:LEU525 4.9 60.7 1.0 N B:MET522 4.9 36.8 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