Fluorine in PDB 7rs4: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8, PDB code: 7rs4 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)	90.39 / 1.78
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.087, 58.816, 93.709, 86.88, 75.21, 63.4
R / Rfree (%)	19.6 / 25.1

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8 also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8 (pdb code 7rs4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8, PDB code: 7rs4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8


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-8 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:29.0 occ:1.00 F11 A:7I0601 0.0 29.0 1.0 C4 A:7I0601 1.3 26.1 1.0 C3 A:7I0601 2.3 22.0 1.0 C5 A:7I0601 2.4 27.3 1.0 CB A:HIS524 3.3 37.5 1.0 C2 A:7I0601 3.6 25.4 1.0 CD2 A:LEU525 3.6 39.3 1.0 C6 A:7I0601 3.6 25.0 1.0 CG A:LEU525 3.7 37.4 1.0 N A:LEU525 3.8 35.1 1.0 CE A:MET528 3.8 53.3 1.0 O A:GLY521 3.9 22.0 1.0 C A:HIS524 3.9 42.5 1.0 CD1 A:ILE424 4.0 28.3 1.0 C1 A:7I0601 4.2 24.1 1.0 SD A:MET528 4.2 51.7 1.0 CA A:HIS524 4.2 36.0 1.0 CA A:LEU525 4.2 39.9 1.0 CG A:HIS524 4.4 53.9 1.0 O A:HIS524 4.5 50.0 1.0 CB A:LEU525 4.5 40.5 1.0 C A:GLY521 4.8 23.8 1.0 CE A:MET421 4.8 41.0 1.0 CL12 A:7I0601 4.9 26.2 1.0 CD1 A:LEU525 4.9 30.7 1.0 CD2 A:HIS524 5.0 67.0 1.0 CA A:GLY521 5.0 20.9 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8


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-8 within 5.0Å range: probe atom residue distance (Å) B Occ B:F602 b:25.9 occ:1.00 F11 B:7I0602 0.0 25.9 1.0 C4 B:7I0602 1.5 33.1 1.0 C3 B:7I0602 2.4 29.6 1.0 C5 B:7I0602 2.5 35.3 1.0 CB B:HIS524 3.3 48.7 1.0 C2 B:7I0602 3.7 27.9 1.0 C6 B:7I0602 3.8 28.6 1.0 O B:HOH745 3.8 41.4 1.0 CD2 B:LEU525 4.1 31.9 1.0 CG B:HIS524 4.2 63.8 1.0 C1 B:7I0602 4.3 26.1 1.0 O B:GLY521 4.4 24.5 1.0 N B:LEU525 4.4 38.7 1.0 CG B:LEU525 4.4 32.7 1.0 C B:HIS524 4.4 46.8 1.0 CA B:HIS524 4.5 45.1 1.0 CD2 B:HIS524 4.6 71.1 1.0 O B:HIS524 4.9 56.5 1.0 CA B:LEU525 4.9 42.0 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8


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-8 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:23.0 occ:1.00 F11 C:7I0601 0.0 23.0 1.0 C4 C:7I0601 1.3 25.6 1.0 C3 C:7I0601 2.3 26.1 1.0 C5 C:7I0601 2.3 23.2 1.0 CB C:HIS524 3.5 40.8 1.0 C2 C:7I0601 3.5 26.1 1.0 C6 C:7I0601 3.6 21.2 1.0 CD2 C:LEU525 3.7 36.5 1.0 CG C:LEU525 3.8 37.6 1.0 SD C:MET528 3.9 54.8 1.0 N C:LEU525 4.0 32.1 1.0 CD1 C:ILE424 4.0 30.7 1.0 C1 C:7I0601 4.1 24.5 1.0 O C:GLY521 4.1 22.3 1.0 C C:HIS524 4.1 42.4 1.0 CA C:LEU525 4.4 36.4 1.0 CA C:HIS524 4.4 36.7 1.0 CE C:MET528 4.5 50.3 1.0 CG C:HIS524 4.5 55.2 1.0 O C:HIS524 4.6 36.3 1.0 CB C:LEU525 4.7 37.1 1.0 CL12 C:7I0601 4.9 27.9 1.0 CD1 C:LEU525 5.0 38.7 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-8


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-8 within 5.0Å range: probe atom residue distance (Å) B Occ D:F602 b:33.4 occ:1.00 F11 D:7I0602 0.0 33.4 1.0 C4 D:7I0602 1.3 36.6 1.0 C3 D:7I0602 2.3 33.2 1.0 C5 D:7I0602 2.4 35.3 1.0 CB D:HIS524 3.5 50.4 1.0 C2 D:7I0602 3.6 29.1 1.0 C6 D:7I0602 3.6 30.3 1.0 C1 D:7I0602 4.1 31.4 1.0 CD2 D:LEU525 4.1 38.5 1.0 O D:GLY521 4.3 27.9 1.0 CG D:HIS524 4.3 70.1 1.0 CG D:LEU525 4.3 41.5 1.0 N D:LEU525 4.4 43.6 1.0 C D:HIS524 4.5 41.5 1.0 CA D:HIS524 4.6 45.1 1.0 CD2 D:HIS524 4.9 74.7 1.0 CG D:MET421 4.9 71.5 1.0 CG1 D:VAL418 4.9 67.2 1.0 CA D:LEU525 4.9 46.4 1.0 O D:HIS524 5.0 68.0 1.0

J.Min, J.C.Nwachukwu, S.Srinivasan, E.S.Rangarajan, C.C.Nettles, V.S.Guillen, Y.Ziegler, S.Yan, K.E.Carlson, Y.Hou, H.S.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 To Be Published.