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

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way Derivative, 4A, PDB code: 4iui 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 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.699, 81.304, 58.275, 90.00, 110.07, 90.00
R / Rfree (%)	26.5 / 31.2

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


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:68.7 occ:1.00 F22 A:1GQ601 0.0 68.7 1.0 C21 A:1GQ601 1.4 67.5 1.0 F24 A:1GQ601 2.3 63.4 1.0 F23 A:1GQ601 2.3 73.2 1.0 C20 A:1GQ601 2.4 65.2 1.0 C04 A:1GQ601 2.8 63.3 1.0 C25 A:1GQ601 3.0 61.5 1.0 C03 A:1GQ601 3.1 53.3 1.0 CE A:MET343 3.1 71.2 1.0 N05 A:1GQ601 3.2 62.6 1.0 C19 A:1GQ601 3.6 67.0 1.0 CD2 A:HIS524 3.6 68.2 0.4 CG A:HIS524 4.3 66.2 0.4 NE2 A:HIS524 4.3 67.8 0.4 C16 A:1GQ601 4.4 60.9 1.0 C02 A:1GQ601 4.4 53.4 1.0 SD A:MET343 4.5 72.0 1.0 N06 A:1GQ601 4.6 65.4 1.0 CB A:HIS524 4.6 62.9 0.6 CB A:HIS524 4.7 63.1 0.4 C18 A:1GQ601 4.8 65.9 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, 4A


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:73.2 occ:1.00 F23 A:1GQ601 0.0 73.2 1.0 C21 A:1GQ601 1.4 67.5 1.0 F24 A:1GQ601 2.3 63.4 1.0 F22 A:1GQ601 2.3 68.7 1.0 C20 A:1GQ601 2.4 65.2 1.0 C25 A:1GQ601 3.2 61.5 1.0 C04 A:1GQ601 3.2 63.3 1.0 O A:GLY521 3.2 51.9 1.0 C19 A:1GQ601 3.5 67.0 1.0 N05 A:1GQ601 3.5 62.6 1.0 CA A:GLY521 3.7 50.5 1.0 C A:GLY521 3.7 50.8 1.0 CB A:HIS524 4.0 62.9 0.6 CB A:HIS524 4.1 63.1 0.4 CD2 A:HIS524 4.2 68.2 0.4 C03 A:1GQ601 4.3 53.3 1.0 N A:LEU525 4.4 58.9 1.0 CG A:HIS524 4.5 66.2 0.4 C16 A:1GQ601 4.5 60.9 1.0 C18 A:1GQ601 4.7 65.9 1.0 CB A:LEU525 4.8 55.4 1.0 N06 A:1GQ601 4.8 65.4 1.0 CG A:HIS524 4.9 63.6 0.6 N A:MET522 4.9 47.2 1.0 C A:HIS524 4.9 61.8 0.6 CA A:LEU525 4.9 54.8 1.0 C A:HIS524 4.9 61.8 0.4 CA A:HIS524 4.9 61.8 0.6 CA A:HIS524 5.0 61.5 0.4

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, 4A


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:63.4 occ:1.00 F24 A:1GQ601 0.0 63.4 1.0 C21 A:1GQ601 1.4 67.5 1.0 F22 A:1GQ601 2.3 68.7 1.0 F23 A:1GQ601 2.3 73.2 1.0 C20 A:1GQ601 2.4 65.2 1.0 C19 A:1GQ601 2.7 67.0 1.0 CD2 A:HIS524 3.1 68.2 0.4 CE A:MET343 3.5 71.2 1.0 N A:LEU525 3.6 58.9 1.0 CA A:LEU525 3.8 54.8 1.0 C25 A:1GQ601 3.8 61.5 1.0 CG A:HIS524 3.9 66.2 0.4 CB A:HIS524 4.0 62.9 0.6 SD A:MET528 4.0 1.0 1.0 CB A:LEU525 4.0 55.4 1.0 CB A:HIS524 4.0 63.1 0.4 C A:HIS524 4.1 61.8 0.6 C A:HIS524 4.1 61.8 0.4 CE A:MET528 4.1 58.8 1.0 C18 A:1GQ601 4.2 65.9 1.0 O A:GLY521 4.2 51.9 1.0 NE2 A:HIS524 4.2 67.8 0.4 O A:HIS524 4.5 63.5 0.6 O A:HIS524 4.5 63.4 0.4 N05 A:1GQ601 4.7 62.6 1.0 C04 A:1GQ601 4.7 63.3 1.0 CA A:HIS524 4.7 61.8 0.6 CA A:HIS524 4.7 61.5 0.4 C16 A:1GQ601 4.9 60.9 1.0

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


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:58.6 occ:1.00 F22 B:1GQ601 0.0 58.6 1.0 C21 B:1GQ601 1.4 61.1 1.0 F24 B:1GQ601 2.3 62.8 1.0 F23 B:1GQ601 2.3 61.3 1.0 C20 B:1GQ601 2.4 58.7 1.0 CE B:MET343 2.8 62.6 1.0 C04 B:1GQ601 2.8 73.5 1.0 C03 B:1GQ601 3.0 67.8 1.0 C25 B:1GQ601 3.0 50.7 1.0 N05 B:1GQ601 3.2 49.3 1.0 C19 B:1GQ601 3.6 60.4 1.0 SD B:MET421 3.7 0.2 1.0 SD B:MET343 4.3 0.2 1.0 C16 B:1GQ601 4.4 52.6 1.0 CG B:MET421 4.4 71.1 1.0 C02 B:1GQ601 4.4 42.5 1.0 N06 B:1GQ601 4.6 54.9 1.0 C18 B:1GQ601 4.8 55.3 1.0 CB B:HIS524 4.9 67.9 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, 4A


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:61.3 occ:1.00 F23 B:1GQ601 0.0 61.3 1.0 C21 B:1GQ601 1.4 61.1 1.0 F24 B:1GQ601 2.3 62.8 1.0 F22 B:1GQ601 2.3 58.6 1.0 C20 B:1GQ601 2.4 58.7 1.0 C25 B:1GQ601 3.2 50.7 1.0 C04 B:1GQ601 3.2 73.5 1.0 CA B:GLY521 3.2 43.1 1.0 O B:GLY521 3.2 48.7 1.0 C19 B:1GQ601 3.5 60.4 1.0 N05 B:1GQ601 3.5 49.3 1.0 C B:GLY521 3.5 43.5 1.0 C03 B:1GQ601 4.2 67.8 1.0 C16 B:1GQ601 4.5 52.6 1.0 CB B:HIS524 4.5 67.9 1.0 N B:GLY521 4.6 43.5 1.0 CD2 B:LEU384 4.6 44.5 1.0 N B:LEU525 4.6 58.5 1.0 CD1 B:ILE424 4.6 55.7 1.0 N B:MET522 4.7 44.0 1.0 C18 B:1GQ601 4.7 55.3 1.0 CB B:LEU525 4.8 57.4 1.0 N06 B:1GQ601 4.8 54.9 1.0 CE B:MET343 4.9 62.6 1.0 CE B:MET388 5.0 45.0 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, 4A


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, 4A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:62.8 occ:1.00 F24 B:1GQ601 0.0 62.8 1.0 C21 B:1GQ601 1.4 61.1 1.0 F22 B:1GQ601 2.3 58.6 1.0 F23 B:1GQ601 2.3 61.3 1.0 C20 B:1GQ601 2.4 58.7 1.0 C19 B:1GQ601 2.7 60.4 1.0 CE B:MET528 3.6 41.4 1.0 CE B:MET343 3.6 62.6 1.0 N B:LEU525 3.6 58.5 1.0 CA B:LEU525 3.8 58.6 1.0 CB B:LEU525 3.8 57.4 1.0 C25 B:1GQ601 3.8 50.7 1.0 O B:GLY521 3.9 48.7 1.0 C18 B:1GQ601 4.2 55.3 1.0 CB B:HIS524 4.2 67.9 1.0 C B:HIS524 4.3 61.9 1.0 C04 B:1GQ601 4.7 73.5 1.0 N05 B:1GQ601 4.7 49.3 1.0 C B:GLY521 4.7 43.5 1.0 O B:HIS524 4.8 60.3 1.0 CA B:HIS524 4.9 63.7 1.0 SD B:MET528 4.9 98.1 1.0 C16 B:1GQ601 4.9 52.6 1.0 CA B:GLY521 5.0 43.1 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