Fluorine in PDB 7qvj: Estrogen Receptor Alpha in Complex with Compound 29

The structure of Estrogen Receptor Alpha in Complex with Compound 29, PDB code: 7qvj was solved by J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.91 / 1.68
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.9, 51.79, 85.51, 90, 93.86, 90
R / Rfree (%)	20.5 / 21.6

The binding sites of Fluorine atom in the Estrogen Receptor Alpha in Complex with Compound 29 (pdb code 7qvj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Estrogen Receptor Alpha in Complex with Compound 29, PDB code: 7qvj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:70.2 occ:1.00 F3 A:H09601 0.0 70.2 1.0 C26 A:H09601 1.4 67.7 1.0 C25 A:H09601 2.4 65.5 1.0 OD1 A:ASP351 2.7 60.8 1.0 C24 A:H09601 3.0 62.8 1.0 CG A:ASP351 3.2 59.4 1.0 OD2 A:ASP351 3.6 67.5 1.0 N2 A:H09601 3.9 59.5 1.0 CB A:ASP351 4.0 42.2 1.0 CD2 A:LEU354 4.2 49.5 1.0 CD2 A:LEU539 4.3 49.9 1.0 CA A:ASP351 4.3 38.5 1.0

Fluorine binding site 2 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:43.2 occ:1.00 F2 A:H09601 0.0 43.2 1.0 C5 A:H09601 1.4 43.1 1.0 C4 A:H09601 2.3 42.8 1.0 C6 A:H09601 2.4 41.9 1.0 C7 A:H09601 2.8 43.2 1.0 CB A:LEU346 3.3 37.8 1.0 CD1 A:LEU346 3.4 43.7 1.0 C18 A:H09601 3.4 47.3 1.0 SD A:MET343 3.6 71.5 1.0 C3 A:H09601 3.6 44.5 1.0 C1 A:H09601 3.6 41.3 1.0 N1 A:H09601 3.7 44.2 1.0 CG A:LEU346 3.9 43.3 1.0 C8 A:H09601 4.0 41.4 1.0 CE A:MET343 4.0 68.2 1.0 C2 A:H09601 4.1 44.5 1.0 N A:H09601 4.4 41.0 1.0 C19 A:H09601 4.5 49.2 1.0 CA A:LEU346 4.5 37.7 1.0 C A:LEU346 4.6 41.6 1.0 F A:H09601 4.6 49.4 1.0 C20 A:H09601 4.7 52.2 1.0 O A:MET343 4.8 54.5 1.0 N A:THR347 4.8 39.0 1.0 C17 A:H09601 4.9 42.8 1.0 C A:H09601 4.9 38.4 1.0 C21 A:H09601 4.9 42.6 1.0 O A:LEU346 5.0 40.4 1.0

Fluorine binding site 3 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:49.4 occ:1.00 F A:H09601 0.0 49.4 1.0 C19 A:H09601 1.4 49.2 1.0 F1 A:H09601 2.2 47.2 1.0 C20 A:H09601 2.4 52.2 1.0 C18 A:H09601 2.4 47.3 1.0 N1 A:H09601 2.8 44.2 1.0 O A:H09601 3.0 57.7 1.0 CD2 A:LEU525 3.2 46.2 1.0 C6 A:H09601 3.4 41.9 1.0 CG A:LEU525 3.4 43.5 1.0 C1 A:H09601 3.4 41.3 1.0 C A:H09601 3.6 38.4 1.0 CD1 A:LEU525 3.6 42.3 1.0 C7 A:H09601 3.6 43.2 1.0 C17 A:H09601 3.9 42.8 1.0 C5 A:H09601 4.0 43.1 1.0 CD1 A:LEU384 4.0 29.6 1.0 C2 A:H09601 4.1 44.5 1.0 O A:GLY521 4.2 37.3 1.0 CD2 A:LEU384 4.3 31.7 1.0 CA A:GLY521 4.6 32.3 1.0 C4 A:H09601 4.6 42.8 1.0 C3 A:H09601 4.6 44.5 1.0 C A:GLY521 4.6 36.9 1.0 F2 A:H09601 4.6 43.2 1.0 C8 A:H09601 4.7 41.4 1.0 O1 A:H09601 4.7 48.1 1.0 C16 A:H09601 4.8 42.1 1.0 CG A:LEU384 4.8 28.9 1.0 CB A:LEU525 4.9 40.3 1.0

Fluorine binding site 4 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:47.2 occ:1.00 F1 A:H09601 0.0 47.2 1.0 C19 A:H09601 1.4 49.2 1.0 F A:H09601 2.2 49.4 1.0 C20 A:H09601 2.4 52.2 1.0 C18 A:H09601 2.4 47.3 1.0 O A:H09601 2.6 57.7 1.0 N1 A:H09601 2.9 44.2 1.0 C17 A:H09601 3.3 42.8 1.0 CA A:GLY521 3.5 32.3 1.0 CE A:MET388 3.6 29.6 1.0 CG2 A:ILE424 4.0 44.8 1.0 C21 A:H09601 4.2 42.6 1.0 CD2 A:LEU384 4.2 31.7 1.0 C A:GLY521 4.2 36.9 1.0 O A:GLY521 4.2 37.3 1.0 C7 A:H09601 4.3 43.2 1.0 CD1 A:LEU384 4.3 29.6 1.0 C16 A:H09601 4.3 42.1 1.0 CD1 A:ILE424 4.4 55.7 1.0 N A:GLY521 4.7 31.1 1.0 CG A:LEU384 4.8 28.9 1.0 C6 A:H09601 4.8 41.9 1.0 CG1 A:ILE424 5.0 44.2 1.0 CB A:ILE424 5.0 43.6 1.0 CG A:LEU525 5.0 43.5 1.0

Fluorine binding site 5 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:76.2 occ:1.00 F3 B:H09601 0.0 76.2 1.0 C26 B:H09601 1.4 73.4 1.0 C25 B:H09601 2.4 70.5 1.0 C24 B:H09601 3.1 66.6 1.0 OD1 B:ASP351 3.4 59.6 1.0 CG B:ASP351 3.6 57.8 1.0 N2 B:H09601 3.8 62.1 1.0 OD2 B:ASP351 3.8 65.8 1.0 CD2 B:LEU539 4.1 51.4 1.0 CB B:ASP351 4.4 40.5 1.0 CD2 B:LEU354 4.8 51.2 1.0 CA B:ASP351 4.8 37.0 1.0 O B:VAL533 4.9 54.1 1.0

Fluorine binding site 6 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:45.4 occ:1.00 F2 B:H09601 0.0 45.4 1.0 C5 B:H09601 1.4 41.4 1.0 C4 B:H09601 2.3 41.9 1.0 C6 B:H09601 2.3 39.1 1.0 C7 B:H09601 2.8 42.1 1.0 CB B:LEU346 3.2 39.6 1.0 CD1 B:LEU346 3.4 43.5 1.0 C18 B:H09601 3.6 46.1 1.0 C3 B:H09601 3.6 42.2 1.0 C1 B:H09601 3.6 38.5 1.0 N1 B:H09601 3.7 43.7 1.0 CE B:MET343 3.8 60.8 1.0 C8 B:H09601 3.9 39.9 1.0 CG B:LEU346 3.9 44.4 1.0 SD B:MET343 4.0 64.6 1.0 C2 B:H09601 4.1 42.0 1.0 N B:H09601 4.2 39.5 1.0 C B:LEU346 4.4 43.9 1.0 CA B:LEU346 4.4 40.0 1.0 CE B:MET421 4.5 65.0 1.0 N B:THR347 4.7 41.2 1.0 C19 B:H09601 4.7 48.6 1.0 O B:LEU346 4.8 42.9 1.0 SD B:MET421 4.8 67.2 1.0 F B:H09601 4.8 49.0 1.0 OG1 B:THR347 4.9 46.8 1.0 C B:H09601 4.9 38.2 1.0 C17 B:H09601 4.9 40.6 1.0 O B:MET343 5.0 52.0 1.0 CD2 B:LEU346 5.0 46.4 1.0 C21 B:H09601 5.0 39.9 1.0

Fluorine binding site 7 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:49.0 occ:1.00 F B:H09601 0.0 49.0 1.0 C19 B:H09601 1.4 48.6 1.0 F1 B:H09601 2.2 49.4 1.0 C20 B:H09601 2.4 52.5 1.0 C18 B:H09601 2.4 46.1 1.0 O B:H09601 2.6 58.2 1.0 N1 B:H09601 2.9 43.7 1.0 CD2 B:LEU525 3.4 52.5 1.0 CG B:LEU525 3.4 50.1 1.0 CD1 B:LEU525 3.5 49.0 1.0 C6 B:H09601 3.5 39.1 1.0 C1 B:H09601 3.5 38.5 1.0 C B:H09601 3.6 38.2 1.0 C7 B:H09601 3.7 42.1 1.0 C17 B:H09601 4.0 40.6 1.0 CD1 B:LEU384 4.1 29.4 1.0 O B:GLY521 4.2 35.2 1.0 C2 B:H09601 4.2 42.0 1.0 C5 B:H09601 4.2 41.4 1.0 CD2 B:LEU384 4.3 29.9 1.0 CA B:GLY521 4.5 29.4 1.0 C B:GLY521 4.6 34.5 1.0 O1 B:H09601 4.8 45.7 1.0 C3 B:H09601 4.8 42.2 1.0 F2 B:H09601 4.8 45.4 1.0 C4 B:H09601 4.8 41.9 1.0 CG B:LEU384 4.9 29.5 1.0 C16 B:H09601 4.9 38.6 1.0 C8 B:H09601 4.9 39.9 1.0 CB B:LEU525 4.9 46.9 1.0

Fluorine binding site 8 out of 8 in the Estrogen Receptor Alpha in Complex with Compound 29


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Estrogen Receptor Alpha in Complex with Compound 29 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:49.4 occ:1.00 F1 B:H09601 0.0 49.4 1.0 C19 B:H09601 1.4 48.6 1.0 F B:H09601 2.2 49.0 1.0 C20 B:H09601 2.4 52.5 1.0 C18 B:H09601 2.4 46.1 1.0 N1 B:H09601 2.9 43.7 1.0 O B:H09601 3.0 58.2 1.0 C17 B:H09601 3.2 40.6 1.0 CE B:MET388 3.5 28.6 1.0 CA B:GLY521 3.6 29.4 1.0 CG2 B:ILE424 4.0 45.8 1.0 C21 B:H09601 4.1 39.9 1.0 CD2 B:LEU384 4.1 29.9 1.0 C16 B:H09601 4.2 38.6 1.0 CD1 B:LEU384 4.3 29.4 1.0 C7 B:H09601 4.3 42.1 1.0 C B:GLY521 4.4 34.5 1.0 O B:GLY521 4.5 35.2 1.0 CD1 B:ILE424 4.5 52.9 1.0 CG B:LEU384 4.7 29.5 1.0 N B:GLY521 4.8 29.2 1.0 C6 B:H09601 4.8 39.1 1.0 C B:H09601 4.9 38.2 1.0 CG1 B:ILE424 4.9 47.2 1.0 CB B:ILE424 5.0 46.0 1.0

J.S.Scott, J.Breed. N/A N/A.