Fluorine in PDB 4ppp: Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol

The structure of Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol, PDB code: 4ppp was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, A.A.Parent, T.S.Hughes, J.A.Pollock, O.Gjyshi, V.Cavett, J.Nowak, R.D.Garcia-Ordonez, R.Houtman, P.R.Griffin, D.J.Kojetin, J.A.Katzenellenbogen, M.D.Conkright, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.25 / 2.69
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.190, 81.930, 58.470, 90.00, 110.86, 90.00
R / Rfree (%)	20 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol (pdb code 4ppp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol, PDB code: 4ppp:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol


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 Fluoro-Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.6 occ:0.61 F13 A:FSV601 0.0 42.6 0.6 O01 A:FSV601 0.4 41.7 0.4 C02 A:FSV601 1.1 34.2 0.4 C12 A:FSV601 1.3 33.1 0.6 C18 A:FSV601 2.0 27.2 0.4 C03 A:FSV601 2.2 32.7 0.4 C14 A:FSV601 2.4 32.8 0.6 C10 A:FSV601 2.4 27.0 0.6 O A:LEU387 2.5 19.8 1.0 O11 A:FSV601 2.8 30.9 0.6 C A:LEU387 3.0 22.7 1.0 CB A:LEU391 3.3 25.0 1.0 C16 A:FSV601 3.3 20.1 0.4 C04 A:FSV601 3.4 30.5 0.4 N A:MET388 3.5 32.9 1.0 CA A:MET388 3.5 33.5 1.0 C07 A:FSV601 3.6 31.5 0.6 C09 A:FSV601 3.6 20.6 0.6 CD2 A:LEU391 3.8 28.3 1.0 C15 A:FSV601 3.8 24.4 0.4 CB A:LEU387 3.9 27.5 1.0 CG A:LEU387 4.0 30.0 1.0 CA A:LEU387 4.0 29.0 1.0 CG A:LEU391 4.1 27.9 1.0 C08 A:FSV601 4.1 27.8 0.6 N A:LEU391 4.3 27.9 1.0 CG A:MET388 4.4 22.7 1.0 O A:HOH705 4.4 19.1 1.0 CA A:LEU391 4.4 35.2 1.0 C A:MET388 4.4 37.5 1.0 O17 A:FSV601 4.5 21.1 0.4 O A:MET388 4.5 41.7 1.0 CB A:MET388 4.5 26.1 1.0 C05 A:FSV601 4.7 32.8 0.4 CD2 A:LEU387 4.8 22.3 1.0 C06 A:FSV601 4.9 33.0 0.6 NH2 A:ARG394 4.9 40.0 1.0 CD1 A:LEU391 4.9 29.9 1.0 C06 A:FSV601 5.0 33.7 0.4

Fluorine binding site 2 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol


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 Fluoro-Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:53.1 occ:0.39 F13 A:FSV601 0.0 53.1 0.4 O17 A:FSV601 0.9 56.7 0.6 C16 A:FSV601 1.0 51.4 0.6 C12 A:FSV601 1.3 50.1 0.4 C18 A:FSV601 1.7 49.1 0.6 C15 A:FSV601 2.2 51.9 0.6 C14 A:FSV601 2.4 49.1 0.4 C10 A:FSV601 2.4 49.0 0.4 O11 A:FSV601 2.8 50.2 0.4 C02 A:FSV601 3.0 50.9 0.6 ND1 A:HIS524 3.2 71.2 1.0 C04 A:FSV601 3.2 47.7 0.6 C03 A:FSV601 3.6 50.8 0.6 CD1 A:ILE424 3.6 42.5 1.0 C07 A:FSV601 3.6 44.1 0.4 CG A:HIS524 3.6 68.9 1.0 C09 A:FSV601 3.6 51.9 0.4 CB A:HIS524 3.9 57.3 1.0 CE1 A:HIS524 3.9 73.1 1.0 CE A:MET421 3.9 69.8 1.0 SD A:MET421 4.0 67.6 1.0 O A:GLY521 4.1 43.5 1.0 C08 A:FSV601 4.1 51.0 0.4 O01 A:FSV601 4.1 54.4 0.6 CA A:GLY521 4.1 39.6 1.0 CD2 A:HIS524 4.4 78.6 1.0 NE2 A:HIS524 4.5 78.0 1.0 C05 A:FSV601 4.6 35.2 0.6 C A:GLY521 4.6 42.4 1.0 CG2 A:ILE424 4.7 36.9 1.0 CG1 A:ILE424 4.7 49.8 1.0 CB A:ILE424 4.8 53.8 1.0 C06 A:FSV601 4.9 33.7 0.4 N A:LEU525 4.9 58.5 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Estrogen Receptor Alpha Ligand-Binding Domain in Complex with Fluoro-Resveratrol


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 Fluoro-Resveratrol within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:54.8 occ:0.35 F13 B:FSV601 0.0 54.8 0.3 C12 B:FSV601 1.3 53.9 0.5 C10 B:FSV601 2.3 53.0 0.6 C14 B:FSV601 2.3 49.9 1.0 O11 B:FSV601 2.7 53.0 1.0 CE B:MET421 2.9 74.8 1.0 ND1 B:HIS524 3.3 83.0 1.0 C09 B:FSV601 3.5 49.4 0.1 C07 B:FSV601 3.6 50.3 1.0 CD1 B:ILE424 3.6 46.6 1.0 CG B:HIS524 3.7 77.8 1.0 SD B:MET421 3.8 86.0 1.0 CB B:HIS524 3.9 63.2 1.0 CE1 B:HIS524 3.9 80.1 1.0 C08 B:FSV601 4.0 48.2 0.5 O B:GLY521 4.3 63.1 1.0 CA B:GLY521 4.4 44.3 1.0 CD2 B:HIS524 4.4 80.2 1.0 NE2 B:HIS524 4.5 80.6 1.0 CG2 B:ILE424 4.8 46.3 1.0 C B:GLY521 4.8 46.9 1.0 C06 B:FSV601 4.8 47.6 0.5 CG1 B:ILE424 4.8 46.6 1.0 N B:LEU525 4.8 70.5 1.0 CB B:ILE424 4.9 56.3 1.0 CD2 B:LEU525 4.9 73.1 1.0 CG B:LEU525 4.9 76.0 1.0

J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, A.A.Parent, T.S.Hughes, J.A.Pollock, O.Gjyshi, V.Cavett, J.Nowak, R.D.Garcia-Ordonez, R.Houtman, P.R.Griffin, D.J.Kojetin, J.A.Katzenellenbogen, M.D.Conkright, K.W.Nettles. Resveratrol Modulates the Inflammatory Response Via An Estrogen Receptor-Signal Integration Network. Elife V. 3 02057 2014.
ISSN: ESSN 2050-084X
PubMed: 24771768
DOI: 10.7554/ELIFE.02057