Fluorine in PDB 7rrz: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30, PDB code: 7rrz was solved by J.Min, J.C.Nwachukwu, C.K.Min, J.W.Njeri, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, S.Yan, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.86 / 1.83
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.546, 58.915, 93.457, 87.24, 75.18, 62.93
R / Rfree (%)	24.5 / 25.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 (pdb code 7rrz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30, PDB code: 7rrz:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:32.6 occ:0.50 F01 A:77I601 0.0 32.6 0.5 C01 A:77I601 1.4 33.4 0.5 F03 A:77I601 2.3 31.4 0.5 F02 A:77I601 2.3 36.0 0.5 C16 A:77I601 2.4 32.9 0.5 O06 A:77I601 2.5 31.0 0.5 O06 A:77I601 2.6 31.0 0.5 C30 A:77I601 2.7 30.5 0.5 C30 A:77I601 2.8 30.6 0.5 N02 A:77I601 3.0 33.5 0.5 C32 A:77I601 3.0 31.1 0.5 C32 A:77I601 3.1 30.9 0.5 O02 A:77I601 3.3 33.9 0.5 CD1 A:LEU428 3.6 13.5 1.0 S01 A:77I601 3.8 33.2 0.5 C17 A:77I601 3.8 35.6 0.5 C35 A:77I601 3.8 31.2 0.5 C15 A:77I601 3.8 35.0 0.5 CZ A:PHE404 3.8 10.7 1.0 C34 A:77I601 3.8 30.7 0.5 C34 A:77I601 3.8 30.7 0.5 C35 A:77I601 3.9 31.4 0.5 O02 A:77I601 3.9 31.2 0.5 CE1 A:PHE404 4.0 10.6 1.0 C31 A:77I601 4.2 29.7 0.5 S01 A:77I601 4.2 33.3 0.5 C31 A:77I601 4.3 29.5 0.5 CG2 A:ILE424 4.5 16.4 1.0 C33 A:77I601 4.7 30.3 0.5 C33 A:77I601 4.7 29.9 0.5 CD2 A:PHE425 4.9 16.5 1.0 CD1 A:LEU402 4.9 12.1 1.0 CD2 A:LEU391 4.9 11.7 1.0 CE A:MET421 5.0 48.0 1.0 N A:PHE425 5.0 15.1 1.0

Fluorine binding site 2 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:39.1 occ:0.50 F01 A:77I601 0.0 39.1 0.5 C01 A:77I601 1.4 37.5 0.5 F03 A:77I601 2.3 38.6 0.5 F02 A:77I601 2.3 38.5 0.5 C16 A:77I601 2.4 36.0 0.5 N02 A:77I601 2.8 33.5 0.5 O01 A:77I601 2.9 31.0 0.5 C17 A:77I601 2.9 33.4 0.5 N A:LEU525 3.1 48.2 1.0 O A:GLY521 3.2 30.4 1.0 C A:HIS524 3.2 48.9 1.0 CA A:LEU525 3.4 46.6 1.0 C15 A:77I601 3.4 32.5 0.5 O A:HIS524 3.5 51.5 1.0 C11 A:77I601 3.5 32.6 0.5 CB A:LEU525 3.7 45.0 1.0 CB A:HIS524 3.8 48.7 1.0 C11 A:77I601 4.0 36.9 0.5 CA A:HIS524 4.1 47.6 1.0 S01 A:77I601 4.2 33.3 0.5 C14 A:77I601 4.3 31.8 0.5 C A:GLY521 4.3 30.1 1.0 S01 A:77I601 4.3 33.2 0.5 O01 A:77I601 4.4 34.4 0.5 C12 A:77I601 4.4 31.6 0.5 C12 A:77I601 4.4 37.2 0.5 CG A:LEU525 4.6 45.3 1.0 N A:HIS524 4.7 45.6 1.0 C13 A:77I601 4.7 31.1 0.5 O02 A:77I601 4.7 33.9 0.5 O A:HOH701 4.8 17.4 1.0 CA A:GLY521 4.8 27.5 1.0 C A:LEU525 4.8 47.4 1.0 C17 A:77I601 4.9 35.6 0.5 O02 A:77I601 4.9 31.2 0.5

Fluorine binding site 3 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:36.0 occ:0.50 F02 A:77I601 0.0 36.0 0.5 C01 A:77I601 1.4 33.4 0.5 F03 A:77I601 2.2 31.4 0.5 F01 A:77I601 2.3 32.6 0.5 C16 A:77I601 2.4 32.9 0.5 C15 A:77I601 2.7 35.0 0.5 CE A:MET421 2.9 48.0 1.0 N02 A:77I601 3.0 33.5 0.5 C17 A:77I601 3.0 35.6 0.5 CG A:MET421 3.1 43.5 1.0 O06 A:77I601 3.6 31.0 0.5 CD2 A:PHE425 3.7 16.5 1.0 C14 A:77I601 3.7 35.9 0.5 O06 A:77I601 3.7 31.0 0.5 SD A:MET421 3.7 50.7 1.0 O02 A:77I601 3.9 33.9 0.5 O A:MET421 4.1 32.4 1.0 C11 A:77I601 4.2 36.9 0.5 CZ A:PHE404 4.2 10.7 1.0 CE2 A:PHE425 4.3 16.4 1.0 C30 A:77I601 4.5 30.5 0.5 S01 A:77I601 4.5 33.2 0.5 CB A:MET421 4.5 40.3 1.0 C30 A:77I601 4.6 30.6 0.5 CG A:PHE425 4.6 16.1 1.0 C13 A:77I601 4.6 37.9 0.5 C34 A:77I601 4.7 30.7 0.5 CB A:PHE425 4.8 15.2 1.0 CD1 A:LEU346 4.8 10.2 1.0 C34 A:77I601 4.8 30.7 0.5 CE1 A:PHE404 4.8 10.6 1.0 C A:MET421 4.8 32.4 1.0 C12 A:77I601 4.8 37.2 0.5 C32 A:77I601 4.9 31.1 0.5 CA A:MET421 4.9 35.6 1.0 N A:PHE425 4.9 15.1 1.0 C32 A:77I601 4.9 30.9 0.5 CA A:PHE425 5.0 14.7 1.0

Fluorine binding site 4 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.5 occ:0.50 F02 A:77I601 0.0 38.5 0.5 C01 A:77I601 1.4 37.5 0.5 F03 A:77I601 2.3 38.6 0.5 F01 A:77I601 2.3 39.1 0.5 C16 A:77I601 2.4 36.0 0.5 O01 A:77I601 2.6 31.0 0.5 C11 A:77I601 2.7 36.9 0.5 N02 A:77I601 3.0 33.5 0.5 CB A:HIS524 3.1 48.7 1.0 O02 A:77I601 3.4 33.9 0.5 S01 A:77I601 3.5 33.2 0.5 CD1 A:ILE424 3.5 16.0 1.0 C12 A:77I601 3.5 37.2 0.5 S01 A:77I601 3.6 33.3 0.5 C17 A:77I601 3.7 35.6 0.5 N02 A:77I601 3.7 33.5 0.5 O02 A:77I601 3.8 31.2 0.5 O A:GLY521 3.9 30.4 1.0 C17 A:77I601 3.9 33.4 0.5 O01 A:77I601 3.9 34.4 0.5 CG A:HIS524 4.1 48.9 1.0 C A:HIS524 4.1 48.9 1.0 CA A:HIS524 4.2 47.6 1.0 O A:HIS524 4.3 51.5 1.0 ND1 A:HIS524 4.4 47.9 1.0 C11 A:77I601 4.4 32.6 0.5 CA A:GLY521 4.5 27.5 1.0 C16 A:77I601 4.5 32.9 0.5 N A:LEU525 4.5 48.2 1.0 C A:GLY521 4.6 30.1 1.0 CA A:MET421 4.7 35.6 1.0 C15 A:77I601 4.8 32.5 0.5 N A:MET421 4.8 34.7 1.0 C13 A:77I601 4.9 37.9 0.5 CG1 A:ILE424 4.9 15.9 1.0 N A:HIS524 5.0 45.6 1.0 C15 A:77I601 5.0 35.0 0.5

Fluorine binding site 5 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:31.4 occ:0.50 F03 A:77I601 0.0 31.4 0.5 C01 A:77I601 1.4 33.4 0.5 F02 A:77I601 2.2 36.0 0.5 F01 A:77I601 2.3 32.6 0.5 C16 A:77I601 2.4 32.9 0.5 N A:PHE425 2.9 15.1 1.0 CA A:PHE425 3.0 14.7 1.0 CD2 A:PHE425 3.3 16.5 1.0 CB A:PHE425 3.4 15.2 1.0 CD1 A:LEU428 3.6 13.5 1.0 C A:ILE424 3.6 15.5 1.0 O A:MET421 3.6 32.4 1.0 CG A:PHE425 3.6 16.1 1.0 N02 A:77I601 3.7 33.5 0.5 CG2 A:ILE424 4.0 16.4 1.0 O A:ILE424 4.1 14.3 1.0 CB A:ILE424 4.1 16.1 1.0 O02 A:77I601 4.1 33.9 0.5 CD1 A:LEU402 4.3 12.1 1.0 CE2 A:PHE425 4.4 16.4 1.0 C17 A:77I601 4.4 35.6 0.5 CA A:ILE424 4.4 16.3 1.0 CG A:MET421 4.4 43.5 1.0 C A:PHE425 4.5 13.8 1.0 C15 A:77I601 4.6 35.0 0.5 O06 A:77I601 4.6 31.0 0.5 C A:MET421 4.7 32.4 1.0 O06 A:77I601 4.7 31.0 0.5 CE A:MET421 4.7 48.0 1.0 O02 A:77I601 4.8 31.2 0.5 CG A:LEU428 4.8 13.2 1.0 CZ A:PHE404 4.8 10.7 1.0 CD1 A:PHE425 4.9 16.5 1.0 S01 A:77I601 4.9 33.2 0.5 C32 A:77I601 4.9 31.1 0.5 C30 A:77I601 5.0 30.5 0.5 N A:ILE424 5.0 17.5 1.0 O A:PHE425 5.0 13.0 1.0

Fluorine binding site 6 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:38.6 occ:0.50 F03 A:77I601 0.0 38.6 0.5 C01 A:77I601 1.4 37.5 0.5 F02 A:77I601 2.3 38.5 0.5 F01 A:77I601 2.3 39.1 0.5 C16 A:77I601 2.4 36.0 0.5 C12 A:77I601 2.7 37.2 0.5 C11 A:77I601 2.8 36.9 0.5 O A:HIS524 3.6 51.5 1.0 O01 A:77I601 3.7 31.0 0.5 N02 A:77I601 3.7 33.5 0.5 C13 A:77I601 3.9 37.9 0.5 C A:HIS524 4.1 48.9 1.0 C17 A:77I601 4.1 35.6 0.5 CB A:HIS524 4.2 48.7 1.0 C17 A:77I601 4.4 33.4 0.5 O03 A:77I601 4.4 40.1 0.5 N A:LEU525 4.5 48.2 1.0 C15 A:77I601 4.6 32.5 0.5 N02 A:77I601 4.7 33.5 0.5 CA A:LEU525 4.8 46.6 1.0 CA A:HIS524 4.8 47.6 1.0 S01 A:77I601 4.8 33.2 0.5 SD A:MET343 4.8 17.5 1.0 C14 A:77I601 4.9 35.9 0.5 S01 A:77I601 4.9 33.3 0.5 O02 A:77I601 4.9 33.9 0.5 C15 A:77I601 5.0 35.0 0.5

Fluorine binding site 7 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:55.1 occ:1.00 F01 B:77I601 0.0 55.1 1.0 C01 B:77I601 1.4 46.7 1.0 F02 B:77I601 2.2 49.0 1.0 F03 B:77I601 2.3 47.6 1.0 C16 B:77I601 2.4 44.8 1.0 N02 B:77I601 3.0 40.7 1.0 C17 B:77I601 3.1 42.4 1.0 CA B:LEU525 3.3 38.2 1.0 CD2 B:LEU525 3.3 36.4 1.0 N B:LEU525 3.3 38.3 1.0 O B:GLY521 3.5 19.1 1.0 CB B:LEU525 3.5 37.7 1.0 C11 B:77I601 3.6 42.4 1.0 C15 B:77I601 3.6 41.6 1.0 C B:HIS524 3.6 38.3 1.0 O B:HIS524 3.8 40.1 1.0 CG B:LEU525 3.9 37.0 1.0 CB B:HIS524 4.2 38.6 1.0 C12 B:77I601 4.4 42.6 1.0 C14 B:77I601 4.4 42.1 1.0 CA B:HIS524 4.5 37.1 1.0 S01 B:77I601 4.5 35.2 1.0 C B:GLY521 4.5 19.7 1.0 C B:LEU525 4.7 39.3 1.0 C13 B:77I601 4.7 43.2 1.0 O01 B:77I601 4.9 33.4 1.0

Fluorine binding site 8 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:49.0 occ:1.00 F02 B:77I601 0.0 49.0 1.0 C01 B:77I601 1.4 46.7 1.0 F01 B:77I601 2.2 55.1 1.0 F03 B:77I601 2.3 47.6 1.0 C16 B:77I601 2.3 44.8 1.0 N02 B:77I601 2.6 40.7 1.0 O B:GLY521 2.9 19.1 1.0 S01 B:77I601 3.2 35.2 1.0 C17 B:77I601 3.2 42.4 1.0 O01 B:77I601 3.3 33.4 1.0 CB B:HIS524 3.4 38.6 1.0 O02 B:77I601 3.4 30.7 1.0 C11 B:77I601 3.5 42.4 1.0 CA B:GLY521 3.6 18.8 1.0 CD1 B:ILE424 3.6 17.7 1.0 C B:GLY521 3.6 19.7 1.0 C B:HIS524 4.2 38.3 1.0 N B:LEU525 4.2 38.3 1.0 CA B:HIS524 4.3 37.1 1.0 C15 B:77I601 4.4 41.6 1.0 CG B:HIS524 4.4 40.2 1.0 O B:HIS524 4.6 40.1 1.0 O B:LYS520 4.7 16.4 1.0 N B:HIS524 4.7 35.2 1.0 C12 B:77I601 4.7 42.6 1.0 N B:GLY521 4.8 17.4 1.0 CA B:LEU525 4.8 38.2 1.0 N B:MET522 4.9 21.7 1.0 C35 B:77I601 4.9 30.4 1.0 N B:MET421 4.9 33.9 1.0 CG1 B:ILE424 5.0 17.3 1.0

Fluorine binding site 9 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:47.6 occ:1.00 F03 B:77I601 0.0 47.6 1.0 C01 B:77I601 1.4 46.7 1.0 F01 B:77I601 2.3 55.1 1.0 F02 B:77I601 2.3 49.0 1.0 C16 B:77I601 2.4 44.8 1.0 CB B:HIS524 3.6 38.6 1.0 N02 B:77I601 3.7 40.7 1.0 O B:HIS524 3.8 40.1 1.0 N B:MET421 3.9 33.9 1.0 C B:HIS524 4.0 38.3 1.0 C17 B:77I601 4.4 42.4 1.0 N B:LEU525 4.5 38.3 1.0 CA B:HIS524 4.5 37.1 1.0 O02 B:77I601 4.5 30.7 1.0 CB B:MET421 4.6 37.0 1.0 S01 B:77I601 4.7 35.2 1.0 O B:GLY521 4.7 19.1 1.0 CG B:HIS524 4.7 40.2 1.0 CA B:LEU525 4.8 38.2 1.0 CA B:MET421 4.9 33.8 1.0 CD1 B:ILE424 5.0 17.7 1.0

Fluorine binding site 10 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-30 within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:58.5 occ:1.00 F01 D:77I601 0.0 58.5 1.0 C01 D:77I601 1.4 53.8 1.0 F03 D:77I601 2.3 54.3 1.0 F02 D:77I601 2.3 55.5 1.0 C16 D:77I601 2.4 50.1 1.0 N02 D:77I601 2.9 44.2 1.0 C17 D:77I601 3.0 47.8 1.0 N D:LEU525 3.3 42.2 1.0 CA D:LEU525 3.4 41.4 1.0 C15 D:77I601 3.4 48.1 1.0 O D:GLY521 3.5 25.3 1.0 C D:HIS524 3.6 42.1 1.0 CB D:LEU525 3.6 42.5 1.0 C11 D:77I601 3.7 47.5 1.0 O D:HIS524 3.7 44.6 1.0 CG D:LEU525 4.0 42.6 1.0 CB D:HIS524 4.1 41.8 1.0 C14 D:77I601 4.3 46.7 1.0 CA D:HIS524 4.4 40.6 1.0 S01 D:77I601 4.5 39.3 1.0 C12 D:77I601 4.5 45.4 1.0 C D:GLY521 4.5 25.8 1.0 C13 D:77I601 4.8 45.6 1.0 C D:LEU525 4.8 41.2 1.0 CD1 D:LEU525 4.8 43.1 1.0 O02 D:77I601 4.9 36.8 1.0 O01 D:77I601 5.0 39.5 1.0

J.Min, J.C.Nwachukwu, C.K.Min, J.W.Njeri, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, V.Sanabria Guillen, Y.Ziegler, S.Yan, K.E.Carlson, Y.Hou, S.H.Kim, S.Novick, B.D.Pascal, R.Houtman, P.R.Griffin, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles. Dual-Mechanism Estrogen Receptor Inhibitors. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34452998
DOI: 10.1073/PNAS.2101657118