Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Estrogen Receptor Mutant L536S (pdb code 6sbo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Estrogen Receptor Mutant L536S, PDB code: 6sbo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:32.0 occ:1.00 CL1 A:L5B4000 0.0 32.0 1.0 C18 A:L5B4000 1.7 26.9 1.0 C19 A:L5B4000 2.7 25.3 1.0 C17 A:L5B4000 2.7 20.6 1.0 CB A:HIS524 3.4 26.2 1.0 O A:GLU419 3.7 43.9 1.0 CD1 A:ILE424 3.8 30.7 1.0 C16 A:L5B4000 4.0 20.8 1.0 C20 A:L5B4000 4.0 21.0 1.0 C A:HIS524 4.1 29.0 1.0 O A:HOH4166 4.3 42.1 1.0 CD1 A:LEU525 4.3 32.3 1.0 N A:LEU525 4.3 23.8 1.0 CA A:HIS524 4.4 24.3 1.0 O A:HIS524 4.4 31.2 1.0 CG A:HIS524 4.5 31.4 1.0 C15 A:L5B4000 4.5 18.9 1.0 SD A:MET528 4.5 60.9 1.0 CG1 A:VAL418 4.5 52.9 1.0 N A:MET421 4.6 28.3 1.0 O A:GLY521 4.6 17.8 1.0 CA A:MET421 4.7 25.8 1.0 CB A:MET421 4.7 27.8 1.0 CG A:MET421 4.8 30.4 1.0 C A:GLY420 4.8 35.5 1.0 ND1 A:HIS524 4.8 34.5 1.0 CA A:LEU525 4.9 24.7 1.0 C A:GLU419 4.9 44.0 1.0 CE A:MET421 5.0 32.1 1.0

Chlorine binding site 2 out of 4 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl4000 b:18.8 occ:1.00 CL2 A:L5B4000 0.0 18.8 1.0 C16 A:L5B4000 1.7 20.8 1.0 C17 A:L5B4000 2.7 20.6 1.0 C15 A:L5B4000 2.7 18.9 1.0 C9 A:L5B4000 3.1 15.4 1.0 C7 A:L5B4000 3.5 14.7 1.0 C14 A:L5B4000 3.6 16.0 1.0 C23 A:L5B4000 3.8 17.9 1.0 CD2 A:LEU525 3.8 28.7 1.0 CD1 A:LEU384 3.9 12.5 1.0 CD2 A:LEU384 3.9 14.3 1.0 CA A:GLY521 3.9 16.0 1.0 C18 A:L5B4000 3.9 26.9 1.0 C8 A:L5B4000 4.0 12.9 1.0 C11 A:L5B4000 4.0 12.9 1.0 C20 A:L5B4000 4.0 21.0 1.0 C10 A:L5B4000 4.1 13.1 1.0 C A:GLY521 4.2 17.6 1.0 CE A:MET388 4.2 12.9 1.0 O A:GLY521 4.2 17.8 1.0 C27 A:L5B4000 4.4 16.4 1.0 CG A:LEU384 4.5 12.6 1.0 CD1 A:LEU525 4.5 32.3 1.0 C19 A:L5B4000 4.5 25.3 1.0 C6 A:L5B4000 4.5 14.2 1.0 C24 A:L5B4000 4.7 18.3 1.0 C5 A:L5B4000 4.7 15.2 1.0 CG A:LEU525 4.7 30.8 1.0 N A:MET522 4.9 15.8 1.0

Chlorine binding site 3 out of 4 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:28.4 occ:1.00 CL1 B:L5B4000 0.0 28.4 1.0 C18 B:L5B4000 1.7 25.1 1.0 C19 B:L5B4000 2.7 22.9 1.0 C17 B:L5B4000 2.7 18.2 1.0 CB B:HIS524 3.4 23.6 1.0 CE B:MET528 3.5 52.5 1.0 O B:GLU419 3.8 51.3 1.0 CD1 B:ILE424 3.9 39.4 1.0 C16 B:L5B4000 4.0 17.9 1.0 C20 B:L5B4000 4.0 21.7 1.0 SD B:MET528 4.2 55.3 1.0 C B:HIS524 4.2 25.3 1.0 CD2 B:LEU525 4.3 22.6 1.0 N B:LEU525 4.3 20.0 1.0 CA B:HIS524 4.4 21.3 1.0 CG B:HIS524 4.5 29.0 1.0 C15 B:L5B4000 4.5 17.1 1.0 O B:GLY521 4.5 16.9 1.0 O B:HIS524 4.6 26.7 1.0 N B:MET421 4.7 32.5 1.0 CG B:LEU525 4.7 22.5 1.0 ND1 B:HIS524 4.8 31.7 1.0 C B:GLY420 4.9 39.5 1.0 CA B:MET421 4.9 29.5 1.0 SD B:MET343 4.9 35.0 1.0 CG B:MET421 4.9 35.4 1.0 CB B:MET421 4.9 31.8 1.0 CA B:LEU525 4.9 19.9 1.0 C B:GLU419 4.9 51.7 1.0

Chlorine binding site 4 out of 4 in the Estrogen Receptor Mutant L536S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Estrogen Receptor Mutant L536S within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl4000 b:17.9 occ:1.00 CL2 B:L5B4000 0.0 17.9 1.0 C16 B:L5B4000 1.7 17.9 1.0 C17 B:L5B4000 2.7 18.2 1.0 C15 B:L5B4000 2.7 17.1 1.0 C9 B:L5B4000 3.1 13.9 1.0 C7 B:L5B4000 3.4 14.3 1.0 C14 B:L5B4000 3.5 13.4 1.0 C23 B:L5B4000 3.7 13.8 1.0 CA B:GLY521 3.9 14.2 1.0 CD2 B:LEU384 3.9 14.9 1.0 CD1 B:LEU384 3.9 13.8 1.0 C18 B:L5B4000 4.0 25.1 1.0 C8 B:L5B4000 4.0 14.5 1.0 C20 B:L5B4000 4.0 21.7 1.0 C11 B:L5B4000 4.0 13.8 1.0 CE B:MET388 4.1 13.5 1.0 C10 B:L5B4000 4.1 14.8 1.0 C B:GLY521 4.2 17.9 1.0 CD1 B:LEU525 4.2 21.8 1.0 O B:GLY521 4.3 16.9 1.0 C27 B:L5B4000 4.3 12.8 1.0 CG B:LEU384 4.5 12.8 1.0 CG B:LEU525 4.5 22.5 1.0 C19 B:L5B4000 4.5 22.9 1.0 C6 B:L5B4000 4.5 13.4 1.0 C24 B:L5B4000 4.6 13.8 1.0 C5 B:L5B4000 4.7 13.8 1.0 CD2 B:LEU525 4.8 22.6 1.0 N B:MET522 4.9 15.5 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