Fluorine in PDB 6sq0: ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)

The structure of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8), PDB code: 6sq0 was solved by J.Breed, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.42 / 1.77
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.110, 51.620, 83.690, 90.00, 90.98, 90.00
R / Rfree (%)	19.6 / 19.8

The binding sites of Fluorine atom in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) (pdb code 6sq0). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8), PDB code: 6sq0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:37.8 occ:1.00 F35 A:LRQ601 0.0 37.8 1.0 C2 A:LRQ601 1.4 38.5 1.0 C1 A:LRQ601 2.3 39.3 1.0 C3 A:LRQ601 2.4 36.3 1.0 C4 A:LRQ601 2.4 38.1 1.0 N5 A:LRQ601 3.0 35.3 1.0 C6 A:LRQ601 3.1 34.3 1.0 CA A:GLY521 3.3 30.2 1.0 CE A:MET388 3.8 25.9 1.0 O A:GLY521 4.0 36.1 1.0 C A:GLY521 4.0 35.0 1.0 C8 A:LRQ601 4.0 34.9 1.0 CG2 A:ILE424 4.0 44.0 1.0 C21 A:LRQ601 4.2 34.8 1.0 CD2 A:LEU384 4.2 26.1 1.0 CD1 A:ILE424 4.3 54.7 1.0 C11 A:LRQ601 4.4 38.0 1.0 N A:GLY521 4.5 29.1 1.0 CD1 A:LEU384 4.6 27.7 1.0 CG1 A:ILE424 4.7 45.2 1.0 CB A:ILE424 4.8 44.4 1.0 CG A:LEU384 4.9 25.9 1.0 C22 A:LRQ601 4.9 39.8 1.0 F28 A:LRQ601 5.0 37.2 1.0

Fluorine binding site 2 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:37.2 occ:1.00 F28 A:LRQ601 0.0 37.2 1.0 C27 A:LRQ601 1.3 38.5 1.0 C26 A:LRQ601 2.3 37.8 1.0 C22 A:LRQ601 2.4 39.8 1.0 C12 A:LRQ601 2.7 35.8 1.0 C11 A:LRQ601 2.8 38.0 1.0 N5 A:LRQ601 3.0 35.3 1.0 C13 A:LRQ601 3.1 33.4 1.0 N20 A:LRQ601 3.2 34.5 1.0 C23 A:LRQ601 3.6 41.3 1.0 C25 A:LRQ601 3.6 39.8 1.0 C21 A:LRQ601 3.6 34.8 1.0 CD1 A:LEU384 3.6 27.7 1.0 C3 A:LRQ601 3.6 36.3 1.0 C14 A:LRQ601 3.8 31.1 1.0 C19 A:LRQ601 3.8 35.0 1.0 C6 A:LRQ601 3.9 34.3 1.0 CD1 A:LEU387 3.9 32.1 1.0 C4 A:LRQ601 4.0 38.1 1.0 CB A:ALA350 4.0 27.8 1.0 C24 A:LRQ601 4.1 40.3 1.0 C10 A:LRQ601 4.3 36.5 1.0 CZ3 A:TRP383 4.3 30.7 1.0 C2 A:LRQ601 4.4 38.5 1.0 F34 A:LRQ601 4.7 44.2 1.0 CH2 A:TRP383 4.7 31.2 1.0 C29 A:LRQ601 4.8 39.9 1.0 C15 A:LRQ601 4.8 30.1 1.0 C18 A:LRQ601 4.9 33.7 1.0 F35 A:LRQ601 5.0 37.8 1.0

Fluorine binding site 3 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:44.2 occ:1.00 F34 A:LRQ601 0.0 44.2 1.0 C23 A:LRQ601 1.4 41.3 1.0 C22 A:LRQ601 2.3 39.8 1.0 C24 A:LRQ601 2.3 40.3 1.0 C10 A:LRQ601 2.8 36.5 1.0 C11 A:LRQ601 2.9 38.0 1.0 C4 A:LRQ601 3.6 38.1 1.0 C27 A:LRQ601 3.6 38.5 1.0 C25 A:LRQ601 3.6 39.8 1.0 N5 A:LRQ601 3.8 35.3 1.0 OG1 A:THR347 4.0 45.4 1.0 CB A:LEU346 4.0 30.0 1.0 C12 A:LRQ601 4.1 35.8 1.0 C26 A:LRQ601 4.1 37.8 1.0 C9 A:LRQ601 4.3 36.1 1.0 N20 A:LRQ601 4.4 34.5 1.0 N A:THR347 4.5 31.0 1.0 O A:MET343 4.5 45.6 1.0 CE A:MET421 4.5 58.0 1.0 C A:LEU346 4.6 33.5 1.0 F28 A:LRQ601 4.7 37.2 1.0 C2 A:LRQ601 4.8 38.5 1.0 C29 A:LRQ601 4.8 39.9 1.0 CA A:THR347 4.8 30.9 1.0 CD1 A:LEU346 4.9 36.1 1.0 O A:LEU346 4.9 33.5 1.0 CA A:LEU346 5.0 29.7 1.0

Fluorine binding site 4 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:37.9 occ:1.00 F35 B:LRQ601 0.0 37.9 1.0 C2 B:LRQ601 1.4 39.5 1.0 C1 B:LRQ601 2.3 37.8 1.0 C3 B:LRQ601 2.4 40.4 1.0 C4 B:LRQ601 2.4 37.7 1.0 N5 B:LRQ601 3.0 36.8 1.0 C6 B:LRQ601 3.1 35.3 1.0 CA B:GLY521 3.4 31.2 1.0 CE B:MET388 3.6 28.7 1.0 CD2 B:LEU384 4.0 29.1 1.0 C B:GLY521 4.1 35.0 1.0 CG2 B:ILE424 4.1 38.2 1.0 C21 B:LRQ601 4.1 33.3 1.0 C8 B:LRQ601 4.1 38.6 1.0 O B:GLY521 4.2 34.0 1.0 CD1 B:LEU384 4.2 27.5 1.0 C11 B:LRQ601 4.4 38.2 1.0 CD1 B:ILE424 4.5 43.6 1.0 N B:GLY521 4.6 29.6 1.0 CG B:LEU384 4.6 28.0 1.0 F28 B:LRQ601 4.7 37.6 1.0 C22 B:LRQ601 4.8 36.9 1.0 CG1 B:ILE424 4.8 38.8 1.0 C27 B:LRQ601 5.0 36.8 1.0 CB B:ILE424 5.0 38.1 1.0

Fluorine binding site 5 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:37.6 occ:1.00 F28 B:LRQ601 0.0 37.6 1.0 C27 B:LRQ601 1.3 36.8 1.0 C26 B:LRQ601 2.3 40.2 1.0 C22 B:LRQ601 2.4 36.9 1.0 C12 B:LRQ601 2.7 37.8 1.0 C11 B:LRQ601 2.8 38.2 1.0 N5 B:LRQ601 2.9 36.8 1.0 C13 B:LRQ601 3.1 34.8 1.0 N20 B:LRQ601 3.2 35.7 1.0 C3 B:LRQ601 3.4 40.4 1.0 C23 B:LRQ601 3.6 40.4 1.0 C25 B:LRQ601 3.6 42.8 1.0 C21 B:LRQ601 3.7 33.3 1.0 CD1 B:LEU384 3.7 27.5 1.0 C14 B:LRQ601 3.8 33.2 1.0 C19 B:LRQ601 3.8 34.6 1.0 CD1 B:LEU387 3.8 33.3 1.0 CB B:ALA350 3.9 31.5 1.0 C6 B:LRQ601 3.9 35.3 1.0 C4 B:LRQ601 3.9 37.7 1.0 C24 B:LRQ601 4.1 41.4 1.0 C2 B:LRQ601 4.2 39.5 1.0 CZ3 B:TRP383 4.3 32.3 1.0 C10 B:LRQ601 4.3 38.6 1.0 F34 B:LRQ601 4.7 42.9 1.0 F35 B:LRQ601 4.7 37.9 1.0 CH2 B:TRP383 4.7 32.9 1.0 C29 B:LRQ601 4.8 46.1 1.0 C15 B:LRQ601 4.9 33.9 1.0 C18 B:LRQ601 4.9 30.2 1.0

Fluorine binding site 6 out of 6 in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Bridged Tetracyclic Indole (Compound 8) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:42.9 occ:1.00 F34 B:LRQ601 0.0 42.9 1.0 C23 B:LRQ601 1.4 40.4 1.0 C22 B:LRQ601 2.3 36.9 1.0 C24 B:LRQ601 2.3 41.4 1.0 C10 B:LRQ601 2.7 38.6 1.0 C11 B:LRQ601 2.9 38.2 1.0 CE B:MET343 3.3 62.7 1.0 C4 B:LRQ601 3.6 37.7 1.0 C27 B:LRQ601 3.6 36.8 1.0 C25 B:LRQ601 3.6 42.8 1.0 N5 B:LRQ601 3.8 36.8 1.0 SD B:MET343 3.9 65.8 1.0 CB B:LEU346 4.0 33.9 1.0 CE B:MET421 4.0 62.5 1.0 C12 B:LRQ601 4.1 37.8 1.0 OG1 B:THR347 4.1 39.7 1.0 C26 B:LRQ601 4.1 40.2 1.0 C9 B:LRQ601 4.2 40.6 1.0 N20 B:LRQ601 4.4 35.7 1.0 N B:THR347 4.5 32.0 1.0 O B:MET343 4.5 50.8 1.0 C B:LEU346 4.6 35.5 1.0 F28 B:LRQ601 4.7 37.6 1.0 C2 B:LRQ601 4.8 39.5 1.0 CD1 B:LEU346 4.8 38.8 1.0 C29 B:LRQ601 4.8 46.1 1.0 CA B:THR347 4.8 31.8 1.0 O B:LEU346 4.8 34.3 1.0 CA B:LEU346 4.9 34.1 1.0 C3 B:LRQ601 4.9 40.4 1.0 C8 B:LRQ601 5.0 38.6 1.0 C6 B:LRQ601 5.0 35.3 1.0

J.S.Scott, J.Breed, R.J.Carbajo, P.R.Davey, R.Greenwood, H.K.Huynh, T.Klinowska, C.J.Morrow, T.A.Moss, R.Polanski, J.W.M.Nissink, J.Varnes, B.Yang. Building Bridges in A Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry. Acs Med.Chem.Lett. V. 10 1492 2019.
ISSN: ISSN 1948-5875
PubMed: 31620239
DOI: 10.1021/ACSMEDCHEMLETT.9B00370