Fluorine in PDB 6zoq: Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16

The structure of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16, PDB code: 6zoq was solved by J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.37 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.35, 51.63, 85.45, 90, 93.25, 90
R / Rfree (%)	20.4 / 23.2

The binding sites of Fluorine atom in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16 (pdb code 6zoq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16, PDB code: 6zoq:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:33.1 occ:1.00 F1 A:QNE601 0.0 33.1 1.0 C15 A:QNE601 1.4 31.7 1.0 C17 A:QNE601 2.4 30.8 1.0 C14 A:QNE601 2.4 28.9 1.0 C16 A:QNE601 2.4 32.2 1.0 N2 A:QNE601 3.1 28.5 1.0 CA A:GLY521 3.2 27.7 1.0 CE A:MET388 3.4 26.4 1.0 C18 A:QNE601 3.5 27.6 1.0 CD2 A:LEU384 3.7 29.1 1.0 CD1 A:LEU384 3.9 27.1 1.0 C A:GLY521 4.0 32.1 1.0 CG2 A:ILE424 4.1 36.2 1.0 O A:GLY521 4.2 32.5 1.0 CG A:LEU384 4.2 26.4 1.0 CD1 A:ILE424 4.2 43.8 1.0 N A:GLY521 4.4 27.0 1.0 C19 A:QNE601 4.4 29.6 1.0 C13 A:QNE601 4.5 27.8 1.0 C20 A:QNE601 4.5 30.0 1.0 C12 A:QNE601 4.8 30.2 1.0 CG1 A:ILE424 4.9 37.3 1.0

Fluorine binding site 2 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:60.2 occ:1.00 F A:QNE601 0.0 60.2 1.0 C8 A:QNE601 1.4 57.4 1.0 C7 A:QNE601 2.4 53.6 1.0 C6 A:QNE601 2.6 52.0 1.0 CD2 A:LEU539 3.0 53.2 1.0 CB A:PRO535 3.4 57.4 1.0 CA A:PRO535 3.5 55.5 1.0 CG A:PRO535 3.5 61.7 1.0 N A:PRO535 3.9 56.9 1.0 N1 A:QNE601 4.0 52.0 1.0 CD2 A:LEU354 4.2 49.1 1.0 CD A:PRO535 4.2 57.8 1.0 CG A:LEU539 4.4 50.3 1.0 C A:VAL534 4.5 62.5 1.0 OD1 A:ASP351 4.7 50.0 1.0 O A:VAL534 4.8 62.7 1.0 C A:PRO535 4.9 56.5 1.0 C9 A:QNE601 5.0 50.1 1.0

Fluorine binding site 3 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:39.9 occ:1.00 F1 B:QNE601 0.0 39.9 1.0 C15 B:QNE601 1.4 43.8 1.0 C17 B:QNE601 2.4 44.1 1.0 C16 B:QNE601 2.4 42.8 1.0 C14 B:QNE601 2.4 46.1 1.0 CA B:GLY521 3.2 28.2 1.0 CE B:MET388 3.3 24.6 1.0 N2 B:QNE601 3.3 39.9 1.0 C18 B:QNE601 3.6 33.3 1.0 CG2 B:ILE424 3.7 39.4 1.0 CD2 B:LEU384 3.9 27.0 1.0 CD1 B:ILE424 4.0 39.2 1.0 C B:GLY521 4.1 32.5 1.0 CD1 B:LEU384 4.3 23.6 1.0 N B:GLY521 4.3 27.4 1.0 O B:GLY521 4.3 33.2 1.0 CG B:LEU384 4.5 24.1 1.0 C19 B:QNE601 4.5 33.6 1.0 C20 B:QNE601 4.5 33.2 1.0 CG1 B:ILE424 4.6 39.7 1.0 C13 B:QNE601 4.7 35.5 1.0 CB B:ILE424 4.7 38.5 1.0 O B:MET517 4.9 23.4 1.0 SD B:MET388 4.9 26.4 1.0

Fluorine binding site 4 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 16 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:66.6 occ:1.00 F B:QNE601 0.0 66.6 1.0 C8 B:QNE601 1.4 64.1 1.0 C7 B:QNE601 2.4 60.9 1.0 C6 B:QNE601 2.7 57.5 1.0 CD2 B:LEU539 3.0 57.4 1.0 CB B:PRO535 3.6 58.4 1.0 CA B:PRO535 3.7 56.7 1.0 CG B:PRO535 3.9 62.8 1.0 N1 B:QNE601 4.2 54.8 1.0 N B:PRO535 4.2 56.8 1.0 CD2 B:LEU354 4.3 43.8 1.0 OD1 B:ASP351 4.5 49.0 1.0 CG B:LEU539 4.5 54.9 1.0 CD B:PRO535 4.6 58.3 1.0 C B:VAL534 4.8 61.9 1.0 C B:PRO535 5.0 60.9 1.0 CB B:LEU539 5.0 50.3 1.0

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