Fluorine in PDB 6suo: ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Tricyclic Indole (Compound 6)

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

Resolution Low / High (Å)	53.07 / 1.74
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	106.180, 51.360, 82.780, 90.00, 91.53, 90.00
R / Rfree (%)	22.1 / 24.4

The binding sites of Fluorine atom in the ERA_L536S (L536S/C381S/C471S,C530S) in Complex with A Tricyclic Indole (Compound 6) (pdb code 6suo). 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 Tricyclic Indole (Compound 6), PDB code: 6suo:
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 Tricyclic Indole (Compound 6)


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:40.4 occ:1.00 F2 A:LVH601 0.0 40.4 1.0 C25 A:LVH601 1.3 40.5 1.0 C24 A:LVH601 2.3 41.1 1.0 C17 A:LVH601 2.4 40.6 1.0 C4 A:LVH601 2.7 36.6 1.0 C11 A:LVH601 2.9 39.8 1.0 C3 A:LVH601 3.0 35.3 1.0 N A:LVH601 3.2 35.8 1.0 N1 A:LVH601 3.2 38.4 1.0 CD1 A:LEU384 3.4 28.1 1.0 C2 A:LVH601 3.5 34.4 1.0 C20 A:LVH601 3.6 46.2 1.0 C10 A:LVH601 3.6 34.9 1.0 C18 A:LVH601 3.7 44.5 1.0 CD1 A:LEU387 3.7 31.2 1.0 C5 A:LVH601 3.7 36.1 1.0 C16 A:LVH601 3.8 41.2 1.0 C1 A:LVH601 3.9 35.9 1.0 CB A:ALA350 4.0 28.9 1.0 C19 A:LVH601 4.1 45.0 1.0 C13 A:LVH601 4.2 41.7 1.0 CZ3 A:TRP383 4.3 31.5 1.0 C12 A:LVH601 4.4 42.1 1.0 C14 A:LVH601 4.6 41.2 1.0 C9 A:LVH601 4.6 34.6 1.0 CH2 A:TRP383 4.7 32.2 1.0 C21 A:LVH601 4.8 52.3 1.0 F1 A:LVH601 4.8 46.7 1.0 C6 A:LVH601 4.8 34.9 1.0 CG A:LEU384 4.9 26.8 1.0 CB A:LEU387 4.9 24.7 1.0 CG A:LEU387 4.9 29.9 1.0

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


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:46.7 occ:1.00 F1 A:LVH601 0.0 46.7 1.0 C18 A:LVH601 1.4 44.5 1.0 C19 A:LVH601 2.3 45.0 1.0 C17 A:LVH601 2.4 40.6 1.0 C12 A:LVH601 2.8 42.1 1.0 C11 A:LVH601 3.0 39.8 1.0 CE A:MET343 3.2 57.5 1.0 C20 A:LVH601 3.6 46.2 1.0 C25 A:LVH601 3.7 40.5 1.0 C13 A:LVH601 3.7 41.7 1.0 N1 A:LVH601 3.9 38.4 1.0 OG1 A:THR347 4.1 44.3 1.0 C24 A:LVH601 4.1 41.1 1.0 CB A:LEU346 4.2 37.0 1.0 C4 A:LVH601 4.2 36.6 1.0 SD A:MET343 4.3 60.4 1.0 N A:LVH601 4.5 35.8 1.0 N A:THR347 4.6 35.3 1.0 CE A:MET421 4.6 60.0 1.0 C A:LEU346 4.6 39.5 1.0 O A:MET343 4.6 43.4 1.0 C14 A:LVH601 4.7 41.2 1.0 CD2 A:LEU525 4.8 54.6 1.0 C16 A:LVH601 4.8 41.2 1.0 F2 A:LVH601 4.8 40.4 1.0 C21 A:LVH601 4.8 52.3 1.0 CA A:THR347 4.9 34.2 1.0 CD1 A:LEU346 4.9 43.2 1.0 O A:LEU346 4.9 38.8 1.0

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


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:42.3 occ:1.00 F A:LVH601 0.0 42.3 1.0 C14 A:LVH601 1.4 41.2 1.0 C16 A:LVH601 2.3 41.2 1.0 C15 A:LVH601 2.3 40.4 1.0 C13 A:LVH601 2.4 41.7 1.0 N1 A:LVH601 3.0 38.4 1.0 C1 A:LVH601 3.1 35.9 1.0 CA A:GLY521 3.3 32.1 1.0 CE A:MET388 3.7 24.9 1.0 C A:LVH601 3.9 36.6 1.0 C A:GLY521 4.1 35.4 1.0 O A:GLY521 4.2 35.2 1.0 CD2 A:LEU384 4.2 27.6 1.0 C2 A:LVH601 4.3 34.4 1.0 C11 A:LVH601 4.5 39.8 1.0 N A:GLY521 4.5 31.5 1.0 CD1 A:LEU384 4.6 28.1 1.0 CB A:ILE424 4.8 45.8 1.0 CG A:LEU384 4.9 26.8 1.0 C17 A:LVH601 4.9 40.6 1.0

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


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:47.7 occ:1.00 F2 B:LVH601 0.0 47.7 1.0 C25 B:LVH601 1.3 47.2 1.0 C24 B:LVH601 2.3 51.1 1.0 C17 B:LVH601 2.4 45.5 1.0 C4 B:LVH601 2.7 42.9 1.0 C11 B:LVH601 2.9 43.1 1.0 C3 B:LVH601 3.0 40.4 1.0 N1 B:LVH601 3.2 43.1 1.0 N B:LVH601 3.3 44.0 1.0 CD1 B:LEU384 3.3 31.5 1.0 C2 B:LVH601 3.5 41.1 1.0 C20 B:LVH601 3.6 53.2 1.0 CD1 B:LEU387 3.6 42.2 1.0 C18 B:LVH601 3.6 48.0 1.0 C10 B:LVH601 3.7 39.9 1.0 CB B:ALA350 3.8 36.9 1.0 C5 B:LVH601 3.8 41.2 1.0 C1 B:LVH601 3.9 41.1 1.0 C15 B:LVH601 3.9 49.4 1.0 C19 B:LVH601 4.1 50.8 1.0 CZ3 B:TRP383 4.1 40.0 1.0 C13 B:LVH601 4.2 46.5 1.0 C12 B:LVH601 4.4 42.7 1.0 C14 B:LVH601 4.6 48.9 1.0 CH2 B:TRP383 4.6 40.7 1.0 C9 B:LVH601 4.7 39.9 1.0 F1 B:LVH601 4.8 51.0 1.0 CG B:LEU384 4.8 32.9 1.0 C21 B:LVH601 4.8 57.1 1.0 CG B:LEU387 4.9 40.8 1.0 C6 B:LVH601 4.9 39.2 1.0 CB B:LEU387 5.0 34.4 1.0

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


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:51.0 occ:1.00 F1 B:LVH601 0.0 51.0 1.0 C18 B:LVH601 1.4 48.0 1.0 C19 B:LVH601 2.3 50.8 1.0 C17 B:LVH601 2.4 45.5 1.0 C12 B:LVH601 2.7 42.7 1.0 C11 B:LVH601 3.0 43.1 1.0 C20 B:LVH601 3.6 53.2 1.0 C13 B:LVH601 3.6 46.5 1.0 C25 B:LVH601 3.6 47.2 1.0 CG2 B:THR347 3.8 47.3 1.0 N1 B:LVH601 3.8 43.1 1.0 C24 B:LVH601 4.1 51.1 1.0 C4 B:LVH601 4.2 42.9 1.0 CB B:LEU346 4.3 46.5 1.0 N B:THR347 4.4 44.8 1.0 CE B:MET421 4.5 64.2 1.0 N B:LVH601 4.6 44.0 1.0 C B:LEU346 4.6 49.0 1.0 O B:MET343 4.6 65.9 1.0 CA B:THR347 4.6 44.1 1.0 C14 B:LVH601 4.6 48.9 1.0 C15 B:LVH601 4.7 49.4 1.0 F2 B:LVH601 4.8 47.7 1.0 C21 B:LVH601 4.8 57.1 1.0 CB B:THR347 4.8 53.3 1.0 O B:LEU346 4.8 48.9 1.0 F B:LVH601 4.9 52.5 1.0

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


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 Tricyclic Indole (Compound 6) within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:52.5 occ:1.00 F B:LVH601 0.0 52.5 1.0 C14 B:LVH601 1.4 48.9 1.0 C16 B:LVH601 2.3 47.7 1.0 C15 B:LVH601 2.3 49.4 1.0 C13 B:LVH601 2.4 46.5 1.0 O B:GLY521 3.5 40.1 1.0 CA B:GLY521 3.7 34.6 1.0 N1 B:LVH601 3.7 43.1 1.0 CB B:HIS524 4.0 49.5 1.0 ND1 B:HIS524 4.0 55.1 1.0 CD1 B:ILE424 4.0 52.8 1.0 C B:GLY521 4.0 39.6 1.0 CE B:MET421 4.2 64.2 1.0 CG B:HIS524 4.3 53.2 1.0 C1 B:LVH601 4.5 41.1 1.0 SD B:MET421 4.5 67.5 1.0 C11 B:LVH601 4.8 43.1 1.0 N B:LEU525 4.8 54.5 1.0 C17 B:LVH601 4.8 45.5 1.0 C18 B:LVH601 4.9 48.0 1.0 F1 B:LVH601 4.9 51.0 1.0 CE1 B:HIS524 5.0 54.6 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