Fluorine in PDB 7qvl: Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38

The structure of Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38, PDB code: 7qvl was solved by J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.98 / 1.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.33, 52.39, 85.99, 90, 93.01, 90
R / Rfree (%)	20.5 / 24.5

The binding sites of Fluorine atom in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38 (pdb code 7qvl). 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 38, PDB code: 7qvl:
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 38


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 38 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.6 occ:1.00 F1 A:GZI601 0.0 38.6 1.0 C3 A:GZI601 1.3 37.9 1.0 C2 A:GZI601 2.3 36.1 1.0 C4 A:GZI601 2.3 37.9 1.0 C11 A:GZI601 2.8 33.5 1.0 CB A:LEU346 3.2 34.5 1.0 C22 A:GZI601 3.4 34.6 1.0 N A:GZI601 3.6 38.2 1.0 C1 A:GZI601 3.6 37.9 1.0 CE A:MET421 3.7 44.7 1.0 N3 A:GZI601 3.7 32.0 1.0 CD1 A:LEU346 3.7 40.6 1.0 CE A:MET343 3.8 57.6 1.0 SD A:MET343 3.8 61.5 1.0 C5 A:GZI601 4.0 39.8 1.0 C12 A:GZI601 4.0 32.5 1.0 C23 A:GZI601 4.0 39.1 1.0 CG A:LEU346 4.1 40.2 1.0 C A:LEU346 4.2 36.9 1.0 CA A:LEU346 4.3 34.2 1.0 O2 A:GZI601 4.4 48.1 1.0 N2 A:GZI601 4.4 33.6 1.0 N A:THR347 4.4 34.3 1.0 O A:MET343 4.5 45.4 1.0 O A:LEU346 4.6 36.2 1.0 C25 A:GZI601 4.6 45.5 1.0 OG1 A:THR347 4.7 40.9 1.0 SD A:MET421 4.9 47.7 1.0 C A:GZI601 4.9 33.9 1.0 C21 A:GZI601 4.9 30.6 1.0 C26 A:GZI601 4.9 29.6 1.0

Fluorine binding site 2 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38


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 38 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:59.1 occ:1.00 F A:GZI601 0.0 59.1 1.0 C10 A:GZI601 1.4 58.1 1.0 C9 A:GZI601 2.4 57.2 1.0 N A:PRO535 2.8 50.4 1.0 CA A:PRO535 2.8 49.9 1.0 CD2 A:LEU539 3.0 57.9 1.0 C8 A:GZI601 3.0 53.4 1.0 C A:VAL534 3.2 56.8 1.0 CB A:PRO535 3.3 50.4 1.0 O A:VAL534 3.4 56.7 1.0 CD A:PRO535 3.4 49.6 1.0 N1 A:GZI601 3.9 47.8 1.0 CG A:PRO535 3.9 53.3 1.0 O A:ASN532 4.1 81.1 1.0 CA A:VAL534 4.2 57.8 1.0 O A:VAL533 4.2 67.9 1.0 C A:PRO535 4.2 52.4 1.0 C A:VAL533 4.4 69.1 1.0 N A:VAL534 4.4 61.6 1.0 CG A:LEU539 4.5 55.4 1.0 N A:SER536 4.6 49.8 1.0 C A:ASN532 4.9 81.4 1.0

Fluorine binding site 3 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38


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 38 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:38.7 occ:1.00 F1 B:GZI601 0.0 38.7 1.0 C3 B:GZI601 1.3 37.6 1.0 C2 B:GZI601 2.3 37.4 1.0 C4 B:GZI601 2.3 37.8 1.0 C11 B:GZI601 2.8 35.0 1.0 CE B:MET421 3.1 53.1 1.0 CB B:LEU346 3.3 36.5 1.0 C22 B:GZI601 3.5 36.4 1.0 N B:GZI601 3.6 40.5 1.0 C1 B:GZI601 3.6 36.2 1.0 N3 B:GZI601 3.7 35.4 1.0 CD1 B:LEU346 3.7 39.5 1.0 SD B:MET343 3.7 58.4 1.0 CE B:MET343 3.8 54.5 1.0 C23 B:GZI601 3.9 38.4 1.0 C5 B:GZI601 4.0 41.9 1.0 C12 B:GZI601 4.0 33.1 1.0 CG B:LEU346 4.1 40.9 1.0 O1 B:GZI601 4.2 43.4 1.0 C25 B:GZI601 4.4 42.3 1.0 N2 B:GZI601 4.4 31.2 1.0 C B:LEU346 4.4 41.4 1.0 CA B:LEU346 4.5 37.9 1.0 N B:THR347 4.6 39.3 1.0 SD B:MET421 4.8 56.5 1.0 O B:MET343 4.8 49.4 1.0 O B:LEU346 4.8 38.8 1.0 C26 B:GZI601 4.8 34.4 1.0 C21 B:GZI601 4.9 34.1 1.0 C B:GZI601 4.9 29.4 1.0 OG1 B:THR347 4.9 47.0 1.0

Fluorine binding site 4 out of 4 in the Oestrogen Receptor Ligand Binding Domain in Complex with Compound 38


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 38 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:65.9 occ:1.00 F B:GZI601 0.0 65.9 1.0 C10 B:GZI601 1.4 64.3 1.0 C9 B:GZI601 2.4 62.1 1.0 CD2 B:LEU539 2.7 49.3 1.0 CA B:PRO535 3.1 52.2 1.0 C8 B:GZI601 3.1 60.0 1.0 CB B:PRO535 3.2 52.9 1.0 N B:PRO535 3.7 52.7 1.0 CD B:PRO535 4.1 51.9 1.0 CG B:PRO535 4.1 55.7 1.0 CG B:LEU539 4.2 49.8 1.0 C B:PRO535 4.4 54.0 1.0 C B:VAL534 4.4 59.4 1.0 N1 B:GZI601 4.5 57.7 1.0 N B:SER536 4.6 50.2 1.0 O B:VAL534 4.6 60.3 1.0 CB B:LEU539 4.9 46.8 1.0

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