Fluorine in PDB 4iv2: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A, PDB code: 4iv2 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)	39.83 / 2.14
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.235, 80.813, 57.897, 90.00, 109.81, 90.00
R / Rfree (%)	17.8 / 22.6

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A (pdb code 4iv2). 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 Dynamic Way-Derivative, 5A, PDB code: 4iv2:
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 Dynamic Way-Derivative, 5A


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:54.6 occ:1.00 F01 A:1GR601 0.0 54.6 1.0 C07 A:1GR601 1.3 51.5 1.0 F02 A:1GR601 2.1 53.2 1.0 F03 A:1GR601 2.2 47.3 1.0 C06 A:1GR601 2.3 48.2 1.0 C05 A:1GR601 2.9 42.6 1.0 C04 A:1GR601 3.0 46.3 1.0 O A:GLY521 3.1 33.8 1.0 N01 A:1GR601 3.2 42.6 1.0 C08 A:1GR601 3.4 45.8 1.0 C A:GLY521 3.7 31.5 1.0 CA A:GLY521 3.7 27.3 1.0 C02 A:1GR601 3.8 49.8 1.0 CB A:HIS524 4.0 45.5 0.6 ND1 A:HIS524 4.2 48.5 0.4 C11 A:1GR601 4.2 40.0 1.0 N02 A:1GR601 4.3 41.1 1.0 CB A:HIS524 4.3 46.3 0.4 N A:LEU525 4.4 43.1 1.0 C09 A:1GR601 4.6 43.7 1.0 C03 A:1GR601 4.6 53.7 1.0 CD2 A:LEU384 4.6 22.4 1.0 CB A:LEU525 4.7 40.0 1.0 CG A:HIS524 4.7 48.8 0.4 N A:MET522 4.8 29.3 1.0 C10 A:1GR601 4.9 42.1 1.0 C12 A:1GR601 4.9 37.7 1.0 CA A:LEU525 4.9 43.3 1.0 CG A:HIS524 4.9 48.2 0.6 C A:HIS524 5.0 46.9 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:53.2 occ:1.00 F02 A:1GR601 0.0 53.2 1.0 C07 A:1GR601 1.4 51.5 1.0 F03 A:1GR601 2.1 47.3 1.0 F01 A:1GR601 2.1 54.6 1.0 C06 A:1GR601 2.4 48.2 1.0 ND1 A:HIS524 3.0 48.5 0.4 C05 A:1GR601 3.1 42.6 1.0 C02 A:1GR601 3.1 49.8 1.0 C04 A:1GR601 3.2 46.3 1.0 C08 A:1GR601 3.4 45.8 1.0 N01 A:1GR601 3.4 42.6 1.0 CE A:MET421 3.7 63.7 1.0 CE1 A:HIS524 3.8 49.3 0.4 SD A:MET421 3.9 78.5 1.0 SD A:MET343 4.0 75.7 1.0 C03 A:1GR601 4.1 53.7 1.0 CG A:HIS524 4.1 48.8 0.4 CB A:HIS524 4.2 45.5 0.6 CE A:MET343 4.2 44.5 1.0 C01 A:1GR601 4.3 51.4 1.0 C11 A:1GR601 4.4 40.0 1.0 CB A:HIS524 4.4 46.3 0.4 N02 A:1GR601 4.5 41.1 1.0 C09 A:1GR601 4.7 43.7 1.0 CG A:HIS524 4.7 48.2 0.6 SD A:MET528 4.8 0.7 1.0 O A:GLY521 4.8 33.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:47.3 occ:1.00 F03 A:1GR601 0.0 47.3 1.0 C07 A:1GR601 1.3 51.5 1.0 F02 A:1GR601 2.1 53.2 1.0 F01 A:1GR601 2.2 54.6 1.0 C06 A:1GR601 2.3 48.2 1.0 C08 A:1GR601 2.6 45.8 1.0 ND1 A:HIS524 3.4 48.5 0.4 N A:LEU525 3.6 43.1 1.0 CA A:LEU525 3.6 43.3 1.0 C05 A:1GR601 3.6 42.6 1.0 SD A:MET528 3.7 0.7 1.0 CB A:LEU525 3.8 40.0 1.0 O A:GLY521 3.9 33.8 1.0 CB A:HIS524 4.0 45.5 0.6 C09 A:1GR601 4.0 43.7 1.0 C A:HIS524 4.1 46.9 1.0 CG A:HIS524 4.2 48.8 0.4 CB A:HIS524 4.2 46.3 0.4 SD A:MET343 4.2 75.7 1.0 CE1 A:HIS524 4.3 49.3 0.4 CD1 A:LEU525 4.3 42.6 1.0 N01 A:1GR601 4.5 42.6 1.0 O A:HIS524 4.5 52.4 1.0 CG A:LEU525 4.6 41.5 1.0 C04 A:1GR601 4.7 46.3 1.0 C11 A:1GR601 4.7 40.0 1.0 CA A:HIS524 4.7 46.5 0.6 CA A:HIS524 4.8 46.5 0.4 CE A:MET528 4.8 72.7 1.0 C10 A:1GR601 4.9 42.1 1.0 C A:GLY521 4.9 31.5 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 5A


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:39.3 occ:1.00 F01 B:1GR601 0.0 39.3 1.0 C07 B:1GR601 1.3 41.6 1.0 F02 B:1GR601 2.1 43.3 1.0 F03 B:1GR601 2.2 38.9 1.0 C06 B:1GR601 2.3 41.2 1.0 SD B:MET421 2.8 0.3 1.0 C01 B:1GR601 3.0 46.3 1.0 C05 B:1GR601 3.1 36.5 1.0 C04 B:1GR601 3.3 37.5 1.0 CE B:MET421 3.3 68.1 1.0 C08 B:1GR601 3.4 43.3 1.0 N01 B:1GR601 3.4 36.4 1.0 C02 B:1GR601 3.6 43.7 1.0 SD B:MET343 3.9 60.5 1.0 C11 B:1GR601 4.3 38.8 1.0 CE B:MET343 4.5 52.9 1.0 CG B:MET421 4.5 63.3 1.0 N02 B:1GR601 4.5 37.0 1.0 C09 B:1GR601 4.6 42.7 1.0 CB B:HIS524 4.8 50.7 1.0 SD B:MET528 5.0 80.1 1.0 C10 B:1GR601 5.0 41.9 1.0

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


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:43.3 occ:1.00 F02 B:1GR601 0.0 43.3 1.0 C07 B:1GR601 1.4 41.6 1.0 F03 B:1GR601 2.1 38.9 1.0 F01 B:1GR601 2.1 39.3 1.0 C06 B:1GR601 2.4 41.2 1.0 C08 B:1GR601 2.7 43.3 1.0 O B:GLY521 3.4 34.1 1.0 CG B:LEU525 3.6 40.1 1.0 C05 B:1GR601 3.7 36.5 1.0 N B:LEU525 4.0 38.9 1.0 CB B:HIS524 4.0 50.7 1.0 C09 B:1GR601 4.1 42.7 1.0 C B:GLY521 4.1 31.8 1.0 CD2 B:LEU525 4.2 41.8 1.0 SD B:MET528 4.2 80.1 1.0 CA B:GLY521 4.2 29.6 1.0 CA B:LEU525 4.3 41.2 1.0 CB B:LEU525 4.4 39.6 1.0 CE B:MET421 4.4 68.1 1.0 C B:HIS524 4.5 41.7 1.0 SD B:MET421 4.5 0.3 1.0 N01 B:1GR601 4.5 36.4 1.0 CD1 B:LEU525 4.5 40.9 1.0 C04 B:1GR601 4.7 37.5 1.0 C11 B:1GR601 4.7 38.8 1.0 CA B:HIS524 4.8 45.2 1.0 SD B:MET343 4.8 60.5 1.0 C10 B:1GR601 4.9 41.9 1.0

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


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 Dynamic Way-Derivative, 5A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:38.9 occ:1.00 F03 B:1GR601 0.0 38.9 1.0 C07 B:1GR601 1.3 41.6 1.0 F02 B:1GR601 2.1 43.3 1.0 F01 B:1GR601 2.2 39.3 1.0 C06 B:1GR601 2.3 41.2 1.0 C05 B:1GR601 2.9 36.5 1.0 C04 B:1GR601 3.1 37.5 1.0 N01 B:1GR601 3.2 36.4 1.0 CA B:GLY521 3.2 29.6 1.0 C08 B:1GR601 3.3 43.3 1.0 O B:GLY521 3.7 34.1 1.0 C B:GLY521 3.8 31.8 1.0 C02 B:1GR601 4.2 43.7 1.0 C11 B:1GR601 4.2 38.8 1.0 N02 B:1GR601 4.3 37.0 1.0 C01 B:1GR601 4.3 46.3 1.0 SD B:MET421 4.4 0.3 1.0 CE B:MET388 4.5 31.0 1.0 N B:GLY521 4.5 32.9 1.0 CD2 B:LEU384 4.5 26.8 1.0 C09 B:1GR601 4.5 42.7 1.0 CD1 B:ILE424 4.7 50.2 1.0 CB B:HIS524 4.8 50.7 1.0 C10 B:1GR601 4.8 41.9 1.0 C12 B:1GR601 4.9 37.8 1.0 N B:MET522 5.0 31.9 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