Fluorine in PDB 6sbo: Estrogen Receptor Mutant L536S

The structure of Estrogen Receptor Mutant L536S, PDB code: 6sbo was solved by F.Vallee, V.Steier, A.Rak, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.83 / 1.48
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.430, 57.710, 87.800, 90.00, 103.13, 90.00
R / Rfree (%)	19 / 21.2

The structure of Estrogen Receptor Mutant L536S also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Estrogen Receptor Mutant L536S (pdb code 6sbo). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Estrogen Receptor Mutant L536S, PDB code: 6sbo:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ A:F4000 b:56.0 occ:1.00 F37 A:L5B4000 0.0 56.0 1.0 C36 A:L5B4000 1.4 52.9 1.0 C35 A:L5B4000 2.3 52.0 1.0 C34 A:L5B4000 3.0 49.0 1.0 CD2 A:LEU539 3.5 33.8 1.0 N31 A:L5B4000 3.9 43.6 1.0 OD1 A:ASP351 4.0 28.2 1.0 OD2 A:ASP351 4.3 33.1 1.0 CG A:ASP351 4.4 27.2 1.0 CB A:ASN532 4.6 52.0 1.0 CA A:PRO535 4.8 35.6 1.0 C32 A:L5B4000 4.8 43.4 1.0 C30 A:L5B4000 5.0 42.0 1.0

Fluorine binding site 2 out of 2 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ B:F4000 b:36.6 occ:1.00 F37 B:L5B4000 0.0 36.6 1.0 C36 B:L5B4000 1.4 35.0 1.0 C35 B:L5B4000 2.3 30.6 1.0 C34 B:L5B4000 2.9 25.0 1.0 CD2 B:LEU354 3.2 24.7 1.0 CB B:PRO535 3.4 18.4 1.0 CD2 B:LEU539 3.5 21.5 1.0 CG B:PRO535 3.6 23.9 1.0 CA B:PRO535 3.6 16.9 1.0 N31 B:L5B4000 3.8 24.1 1.0 OD1 B:ASP351 3.8 24.8 1.0 N B:PRO535 4.0 18.0 1.0 CD B:PRO535 4.3 19.1 1.0 CG B:ASP351 4.6 22.8 1.0 CG B:LEU354 4.6 22.2 1.0 O B:HOH4211 4.7 39.2 1.0 O B:HOH4208 4.7 38.4 1.0 C B:VAL534 4.8 23.4 1.0 C30 B:L5B4000 4.9 22.5 1.0 CG B:LEU539 4.9 18.8 1.0 C32 B:L5B4000 4.9 21.7 1.0 C B:PRO535 5.0 20.7 1.0

Y.Elahmad, M.Tabart, F.Halley, V.Certal, F.Thompson, B.Filoche-Romme, F.Gruss-Leleu, C.Muller, M.Brollo, L.Fabien, V.Loyau, L.Bertin, P.Richepin, F.Pilorge, P.Desmazeau, C.Girardet, S.Beccari, A.Louboutin, G.Lebourg, J.Le-Roux, C.Terrier, F.Vallee, V.Steier, M.Mathieu, A.Rak, P.Y.Abecassis, P.Vicat, T.Benard, M.Bouaboula, F.Sun, M.Shomali, A.Hebert, M.Levit, H.Cheng, A.Courjaud, C.Ginesty, C.Perrault, C.Garcia-Echeverria, G.Mccort, L.Schio. Discovery of 6-(2,4-Dichlorophenyl)-5-[4-[(3S)-1-(3-Fluoropropyl) Pyrrolidin-3-Yl]Oxyphenyl]-8, 9-Dihydro-7H-Benzo[7]Annulene-2-Carboxylic Acid (SAR439859), A Potent and Selective Estrogen Receptor Degrader (Serd) For the Treatment of Estrogen Receptor Positive Breast Cancer. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31721572
DOI: 10.1021/ACS.JMEDCHEM.9B01293