Fluorine in PDB 4iu7: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 2B

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Constrained Way-Derivative, 2B, PDB code: 4iu7 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)	40.16 / 2.29
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.613, 81.396, 58.410, 90.00, 109.94, 90.00
R / Rfree (%)	19.4 / 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, 2B (pdb code 4iu7). 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, 2B, PDB code: 4iu7:
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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:28.4 occ:1.00 F01 A:1GM601 0.0 28.4 1.0 C05 A:1GM601 1.3 32.3 1.0 F03 A:1GM601 2.2 30.4 1.0 F02 A:1GM601 2.2 30.6 1.0 C04 A:1GM601 2.3 25.4 1.0 C03 A:1GM601 3.0 22.6 1.0 C06 A:1GM601 3.3 20.3 1.0 N02 A:1GM601 3.3 22.1 1.0 CD2 A:LEU525 3.3 32.3 1.0 CE A:MET343 3.4 29.8 1.0 CE A:MET421 3.5 38.3 1.0 ND1 A:HIS524 3.7 51.5 1.0 CG A:LEU525 3.8 32.9 1.0 C09 A:1GM601 4.2 17.5 1.0 SD A:MET343 4.4 38.4 1.0 N01 A:1GM601 4.4 28.0 1.0 SD A:MET421 4.4 48.7 1.0 C07 A:1GM601 4.5 22.6 1.0 CE1 A:HIS524 4.5 52.7 1.0 O A:GLY521 4.5 27.4 1.0 CE A:MET528 4.5 60.2 1.0 CD1 A:LEU525 4.6 21.7 1.0 CG A:HIS524 4.6 46.5 1.0 CB A:HIS524 4.7 30.7 1.0 C08 A:1GM601 4.8 18.9 1.0 N A:LEU525 4.9 30.9 1.0 C10 A:1GM601 4.9 23.0 1.0 CB A:LEU525 5.0 27.3 1.0 CD2 A:LEU346 5.0 22.9 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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:30.6 occ:1.00 F02 A:1GM601 0.0 30.6 1.0 C05 A:1GM601 1.3 32.3 1.0 F03 A:1GM601 2.1 30.4 1.0 F01 A:1GM601 2.2 28.4 1.0 C04 A:1GM601 2.3 25.4 1.0 C03 A:1GM601 2.8 22.6 1.0 O A:GLY521 2.9 27.4 1.0 N02 A:1GM601 2.9 22.1 1.0 CG A:LEU525 3.1 32.9 1.0 CA A:GLY521 3.3 24.8 1.0 C A:GLY521 3.4 24.0 1.0 C06 A:1GM601 3.5 20.3 1.0 CD1 A:LEU525 3.5 21.7 1.0 CD2 A:LEU525 3.5 32.3 1.0 N01 A:1GM601 4.0 28.0 1.0 C09 A:1GM601 4.1 17.5 1.0 CB A:LEU525 4.3 27.3 1.0 N A:LEU525 4.5 30.9 1.0 CD2 A:LEU384 4.5 18.8 1.0 N A:MET522 4.5 27.5 1.0 C07 A:1GM601 4.6 22.6 1.0 CB A:HIS524 4.7 30.7 1.0 C10 A:1GM601 4.7 23.0 1.0 CE A:MET388 4.7 19.5 1.0 N A:GLY521 4.7 22.6 1.0 ND1 A:HIS524 4.8 51.5 1.0 CA A:LEU525 4.8 36.3 1.0 C08 A:1GM601 4.9 18.9 1.0 C02 A:1GM601 4.9 23.9 1.0 CD1 A:ILE424 5.0 34.8 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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:30.4 occ:1.00 F03 A:1GM601 0.0 30.4 1.0 C05 A:1GM601 1.3 32.3 1.0 F02 A:1GM601 2.1 30.6 1.0 F01 A:1GM601 2.2 28.4 1.0 C04 A:1GM601 2.3 25.4 1.0 C06 A:1GM601 2.7 20.3 1.0 CD1 A:ILE424 3.3 34.8 1.0 CE A:MET421 3.5 38.3 1.0 C03 A:1GM601 3.6 22.6 1.0 CA A:GLY521 3.6 24.8 1.0 ND1 A:HIS524 3.7 51.5 1.0 CB A:HIS524 3.8 30.7 1.0 SD A:MET421 3.8 48.7 1.0 O A:GLY521 3.9 27.4 1.0 CG A:HIS524 4.0 46.5 1.0 C07 A:1GM601 4.1 22.6 1.0 C A:GLY521 4.2 24.0 1.0 N02 A:1GM601 4.3 22.1 1.0 CE1 A:HIS524 4.6 52.7 1.0 CG1 A:ILE424 4.6 32.2 1.0 CG2 A:ILE424 4.7 24.8 1.0 C09 A:1GM601 4.7 17.5 1.0 N A:GLY521 4.8 22.6 1.0 CG A:LEU525 4.8 32.9 1.0 CB A:ILE424 4.9 29.9 1.0 CD2 A:LEU525 4.9 32.3 1.0 C08 A:1GM601 4.9 18.9 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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:38.5 occ:1.00 F01 B:1GM601 0.0 38.5 1.0 C05 B:1GM601 1.3 40.1 1.0 F03 B:1GM601 2.2 32.8 1.0 F02 B:1GM601 2.2 35.1 1.0 C04 B:1GM601 2.3 31.9 1.0 C06 B:1GM601 2.6 30.6 1.0 CD1 B:ILE424 2.8 29.3 1.0 CE B:MET421 3.3 52.0 1.0 C03 B:1GM601 3.5 29.2 1.0 SD B:MET421 3.7 67.7 1.0 CA B:GLY521 3.7 22.3 1.0 CD2 B:HIS524 3.8 43.0 0.6 C07 B:1GM601 4.0 27.5 1.0 CG1 B:ILE424 4.1 32.3 1.0 CB B:HIS524 4.1 33.5 0.6 CB B:HIS524 4.2 33.7 0.4 CG B:HIS524 4.2 41.1 0.6 CG2 B:ILE424 4.3 27.9 1.0 N02 B:1GM601 4.3 25.9 1.0 O B:GLY521 4.3 27.5 1.0 CB B:ILE424 4.3 31.7 1.0 C B:GLY521 4.5 27.5 1.0 C09 B:1GM601 4.6 31.1 1.0 CG B:HIS524 4.7 38.3 0.4 CD2 B:HIS524 4.8 37.4 0.4 N B:GLY521 4.8 23.1 1.0 NE2 B:HIS524 4.8 45.7 0.6 C08 B:1GM601 4.8 23.2 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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:35.1 occ:1.00 F02 B:1GM601 0.0 35.1 1.0 C05 B:1GM601 1.3 40.1 1.0 F03 B:1GM601 2.1 32.8 1.0 F01 B:1GM601 2.2 38.5 1.0 C04 B:1GM601 2.3 31.9 1.0 CE B:MET421 2.8 52.0 1.0 C03 B:1GM601 3.0 29.2 1.0 C06 B:1GM601 3.3 30.6 1.0 N02 B:1GM601 3.4 25.9 1.0 CD2 B:HIS524 3.4 43.0 0.6 CD2 B:LEU525 3.5 32.5 1.0 CE B:MET343 3.8 45.5 1.0 SD B:MET421 3.9 67.7 1.0 CG B:LEU525 4.0 36.3 1.0 C09 B:1GM601 4.3 31.1 1.0 CG B:HIS524 4.4 41.1 0.6 NE2 B:HIS524 4.4 45.7 0.6 SD B:MET343 4.4 63.2 1.0 SD B:MET528 4.4 53.6 1.0 N01 B:1GM601 4.4 27.5 1.0 C07 B:1GM601 4.5 27.5 1.0 CB B:HIS524 4.7 33.5 0.6 CB B:HIS524 4.7 33.7 0.4 O B:GLY521 4.8 27.5 1.0 CD1 B:LEU525 4.8 31.9 1.0 C08 B:1GM601 4.9 23.2 1.0 CD1 B:ILE424 4.9 29.3 1.0 C10 B:1GM601 5.0 27.1 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, 2B


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, 2B within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:32.8 occ:1.00 F03 B:1GM601 0.0 32.8 1.0 C05 B:1GM601 1.3 40.1 1.0 F02 B:1GM601 2.1 35.1 1.0 F01 B:1GM601 2.2 38.5 1.0 C04 B:1GM601 2.3 31.9 1.0 C03 B:1GM601 2.8 29.2 1.0 N02 B:1GM601 2.9 25.9 1.0 CG B:LEU525 3.2 36.3 1.0 O B:GLY521 3.3 27.5 1.0 CA B:GLY521 3.4 22.3 1.0 CD2 B:LEU525 3.5 32.5 1.0 C06 B:1GM601 3.5 30.6 1.0 CD1 B:LEU525 3.6 31.9 1.0 C B:GLY521 3.6 27.5 1.0 N01 B:1GM601 4.0 27.5 1.0 C09 B:1GM601 4.1 31.1 1.0 CD1 B:ILE424 4.4 29.3 1.0 CB B:LEU525 4.5 30.0 1.0 CD2 B:HIS524 4.6 43.0 0.6 N B:LEU525 4.6 26.4 1.0 CB B:HIS524 4.7 33.5 0.6 CD2 B:LEU384 4.7 19.8 1.0 CE B:MET421 4.7 52.0 1.0 C07 B:1GM601 4.7 27.5 1.0 C10 B:1GM601 4.7 27.1 1.0 N B:MET522 4.7 29.8 1.0 CB B:HIS524 4.7 33.7 0.4 N B:GLY521 4.8 23.1 1.0 CE B:MET388 4.8 19.1 1.0 C02 B:1GM601 4.9 20.8 1.0 C08 B:1GM601 4.9 23.2 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