Fluorine in PDB 4ivy: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 7A

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Dynamic Way-Derivative, 7A, PDB code: 4ivy 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)	46.23 / 1.95
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.746, 81.545, 58.450, 90.00, 109.87, 90.00
R / Rfree (%)	21.1 / 23.2

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


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:43.8 occ:1.00 F22 A:1GT601 0.0 43.8 1.0 C21 A:1GT601 1.4 41.6 1.0 F23 A:1GT601 2.3 42.0 1.0 F24 A:1GT601 2.3 45.3 1.0 C20 A:1GT601 2.5 43.6 1.0 C04 A:1GT601 2.8 46.0 1.0 C25 A:1GT601 3.0 42.2 1.0 O A:GLY521 3.1 33.2 1.0 N05 A:1GT601 3.2 43.7 1.0 CA A:GLY521 3.3 29.9 1.0 C A:GLY521 3.5 32.9 1.0 C19 A:1GT601 3.7 45.1 1.0 CB A:HIS524 4.1 34.7 0.4 CB A:HIS524 4.2 35.0 0.6 C03 A:1GT601 4.2 53.5 1.0 CD1 A:ILE424 4.3 55.1 1.0 CD2 A:HIS524 4.4 39.1 0.6 C16 A:1GT601 4.4 38.4 1.0 N06 A:1GT601 4.5 41.7 1.0 N A:LEU525 4.6 34.0 1.0 CG A:HIS524 4.6 36.7 0.6 N A:GLY521 4.7 25.6 1.0 CD2 A:LEU384 4.7 26.7 1.0 N A:MET522 4.8 28.6 1.0 C02 A:1GT601 4.8 55.2 1.0 CE A:MET388 4.9 26.1 1.0 C18 A:1GT601 4.9 45.5 1.0 ND1 A:HIS524 4.9 37.7 0.4 CG A:HIS524 5.0 38.2 0.4

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, 7A


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.0 occ:1.00 F23 A:1GT601 0.0 42.0 1.0 C21 A:1GT601 1.4 41.6 1.0 F24 A:1GT601 2.3 45.3 1.0 F22 A:1GT601 2.3 43.8 1.0 C20 A:1GT601 2.4 43.6 1.0 C19 A:1GT601 2.8 45.1 1.0 N A:LEU525 3.2 34.0 1.0 O A:GLY521 3.3 33.2 1.0 CA A:LEU525 3.4 35.7 1.0 CB A:LEU525 3.6 33.0 1.0 SD A:MET528 3.8 78.5 1.0 C A:HIS524 3.8 36.0 1.0 C25 A:1GT601 3.8 42.2 1.0 CB A:HIS524 3.8 34.7 0.4 CB A:HIS524 3.9 35.0 0.6 CD2 A:HIS524 3.9 39.1 0.6 CG A:HIS524 4.1 36.7 0.6 CD1 A:LEU525 4.1 41.4 1.0 CE A:MET343 4.2 41.5 1.0 C18 A:1GT601 4.3 45.5 1.0 O A:HIS524 4.3 36.7 1.0 C A:GLY521 4.4 32.9 1.0 CA A:HIS524 4.4 33.9 0.4 CA A:HIS524 4.4 33.6 0.6 CG A:LEU525 4.5 39.4 1.0 C04 A:1GT601 4.6 46.0 1.0 N05 A:1GT601 4.6 43.7 1.0 CA A:GLY521 4.8 29.9 1.0 C A:LEU525 4.8 41.7 1.0 CG A:MET528 4.9 48.2 1.0 C16 A:1GT601 5.0 38.4 1.0 NE2 A:HIS524 5.0 42.7 0.6

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, 7A


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:45.3 occ:1.00 F24 A:1GT601 0.0 45.3 1.0 C21 A:1GT601 1.4 41.6 1.0 F23 A:1GT601 2.3 42.0 1.0 F22 A:1GT601 2.3 43.8 1.0 C20 A:1GT601 2.5 43.6 1.0 C04 A:1GT601 3.1 46.0 1.0 C25 A:1GT601 3.2 42.2 1.0 CE A:MET343 3.3 41.5 1.0 CD2 A:HIS524 3.3 39.1 0.6 N05 A:1GT601 3.5 43.7 1.0 C19 A:1GT601 3.6 45.1 1.0 SD A:MET343 4.0 50.7 1.0 SD A:MET421 4.1 0.7 1.0 CG A:HIS524 4.2 36.7 0.6 C03 A:1GT601 4.2 53.5 1.0 NE2 A:HIS524 4.2 42.7 0.6 C02 A:1GT601 4.4 55.2 1.0 SD A:MET528 4.4 78.5 1.0 CB A:HIS524 4.4 34.7 0.4 CB A:HIS524 4.5 35.0 0.6 C16 A:1GT601 4.5 38.4 1.0 CG A:MET421 4.6 61.3 1.0 N06 A:1GT601 4.8 41.7 1.0 C18 A:1GT601 4.9 45.5 1.0 O A:GLY521 4.9 33.2 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, 7A


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:43.4 occ:1.00 F22 B:1GT601 0.0 43.4 1.0 C21 B:1GT601 1.4 42.3 1.0 F23 B:1GT601 2.3 41.6 1.0 F24 B:1GT601 2.3 43.9 1.0 C20 B:1GT601 2.5 37.5 1.0 C19 B:1GT601 2.8 41.4 1.0 CE B:MET528 3.0 70.8 1.0 O B:GLY521 3.3 36.8 1.0 N B:LEU525 3.5 37.1 1.0 CB B:HIS524 3.8 42.5 1.0 CA B:LEU525 3.8 39.7 1.0 C25 B:1GT601 3.8 37.2 1.0 C B:HIS524 4.0 37.7 1.0 CB B:LEU525 4.0 38.4 1.0 C B:GLY521 4.2 33.9 1.0 SD B:MET528 4.3 59.3 1.0 C18 B:1GT601 4.3 44.4 1.0 CE B:MET343 4.4 76.5 1.0 CA B:HIS524 4.5 39.3 1.0 CD1 B:LEU525 4.5 43.5 1.0 CA B:GLY521 4.5 32.6 1.0 O B:HIS524 4.5 36.8 1.0 C04 B:1GT601 4.7 36.7 1.0 N05 B:1GT601 4.7 39.3 1.0 CG B:LEU525 4.9 44.8 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, 7A


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:41.6 occ:1.00 F23 B:1GT601 0.0 41.6 1.0 C21 B:1GT601 1.4 42.3 1.0 F24 B:1GT601 2.3 43.9 1.0 F22 B:1GT601 2.3 43.4 1.0 C20 B:1GT601 2.4 37.5 1.0 C04 B:1GT601 2.9 36.7 1.0 C25 B:1GT601 3.1 37.2 1.0 C03 B:1GT601 3.1 55.2 1.0 N05 B:1GT601 3.3 39.3 1.0 C19 B:1GT601 3.6 41.4 1.0 SD B:MET421 3.7 77.5 1.0 CE B:MET343 3.7 76.5 1.0 CE B:MET421 4.1 80.0 1.0 CD2 B:LEU346 4.4 35.9 0.4 C16 B:1GT601 4.5 40.0 1.0 SD B:MET343 4.5 69.1 1.0 CB B:HIS524 4.5 42.5 1.0 CE B:MET528 4.6 70.8 1.0 N06 B:1GT601 4.6 36.7 1.0 C02 B:1GT601 4.7 68.2 1.0 C18 B:1GT601 4.9 44.4 1.0 O B:GLY521 4.9 36.8 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, 7A


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, 7A within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:43.9 occ:1.00 F24 B:1GT601 0.0 43.9 1.0 C21 B:1GT601 1.4 42.3 1.0 F23 B:1GT601 2.3 41.6 1.0 F22 B:1GT601 2.3 43.4 1.0 C20 B:1GT601 2.4 37.5 1.0 CA B:GLY521 3.0 32.6 1.0 C04 B:1GT601 3.1 36.7 1.0 C25 B:1GT601 3.1 37.2 1.0 O B:GLY521 3.2 36.8 1.0 N05 B:1GT601 3.4 39.3 1.0 C B:GLY521 3.4 33.9 1.0 C19 B:1GT601 3.6 41.4 1.0 C03 B:1GT601 4.1 55.2 1.0 N B:GLY521 4.3 32.1 1.0 CD2 B:LEU384 4.3 30.5 1.0 CB B:HIS524 4.4 42.5 1.0 CD1 B:ILE424 4.5 50.8 1.0 C16 B:1GT601 4.5 40.0 1.0 N B:MET522 4.6 31.0 1.0 CE B:MET388 4.6 26.9 1.0 N06 B:1GT601 4.7 36.7 1.0 C18 B:1GT601 4.8 44.4 1.0 N B:LEU525 4.9 37.1 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