Fluorine in PDB 7rs9: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-25

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-25, PDB code: 7rs9 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)	89.52 / 1.70
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.573, 58.812, 92.857, 86.7, 75.09, 62.91
R / Rfree (%)	21.5 / 25.2

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-25 (pdb code 7rs9). 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-25, PDB code: 7rs9:
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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:115.2 occ:1.00 F01 A:7OI601 0.0 115.2 1.0 C13 A:7OI601 1.3 128.1 1.0 F03 A:7OI601 2.0 126.7 1.0 F02 A:7OI601 2.1 171.7 1.0 C12 A:7OI601 2.3 123.7 1.0 N A:PHE425 3.0 33.8 1.0 CG2 A:ILE424 3.1 37.3 1.0 CB A:ILE424 3.4 39.4 1.0 C A:ILE424 3.4 33.5 1.0 CD1 A:LEU428 3.4 24.8 1.0 CA A:PHE425 3.5 34.7 1.0 CD1 A:PHE425 3.6 53.7 1.0 N01 A:7OI601 3.6 116.3 1.0 O A:MET421 3.7 54.5 1.0 O A:ILE424 3.8 28.4 1.0 CA A:ILE424 4.0 36.5 1.0 CB A:PHE425 4.1 42.3 1.0 CG A:PHE425 4.2 46.8 1.0 C14 A:7OI601 4.3 129.2 1.0 O01 A:7OI601 4.4 58.6 1.0 CE1 A:PHE425 4.4 58.8 1.0 CG A:MET421 4.5 95.2 1.0 CG A:LEU428 4.6 21.4 1.0 CG1 A:ILE424 4.7 44.3 1.0 S01 A:7OI601 4.8 106.6 1.0 O05 A:7OI601 4.8 137.9 1.0 N A:ILE424 4.8 35.8 1.0 CD1 A:LEU402 4.8 30.1 1.0 C A:PHE425 4.8 31.7 1.0 C A:MET421 4.8 56.4 1.0 C02 A:7OI601 4.9 65.6 1.0 C15 A:7OI601 4.9 126.7 1.0 C04 A:7OI601 5.0 51.9 1.0 CE A:MET421 5.0 103.4 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:171.7 occ:1.00 F02 A:7OI601 0.0 171.7 1.0 C13 A:7OI601 1.3 128.1 1.0 F01 A:7OI601 2.1 115.2 1.0 F03 A:7OI601 2.1 126.7 1.0 C12 A:7OI601 2.3 123.7 1.0 O A:MET421 2.5 54.5 1.0 N01 A:7OI601 2.8 116.3 1.0 C14 A:7OI601 2.9 129.2 1.0 CG A:MET421 3.0 95.2 1.0 CB A:ILE424 3.1 39.4 1.0 C19 A:7OI601 3.3 101.0 1.0 C A:MET421 3.3 56.4 1.0 CA A:MET421 3.4 64.7 1.0 C15 A:7OI601 3.6 126.7 1.0 CG2 A:ILE424 3.6 37.3 1.0 N A:PHE425 3.7 33.8 1.0 CB A:MET421 3.7 80.3 1.0 CD1 A:ILE424 3.9 52.1 1.0 CA A:ILE424 4.0 36.5 1.0 CG1 A:ILE424 4.1 44.3 1.0 C18 A:7OI601 4.1 88.0 1.0 C A:ILE424 4.1 33.5 1.0 S01 A:7OI601 4.2 106.6 1.0 CD1 A:PHE425 4.3 53.7 1.0 C16 A:7OI601 4.4 113.8 1.0 N A:ILE424 4.4 35.8 1.0 CE A:MET421 4.5 103.4 1.0 SD A:MET421 4.5 132.5 1.0 CA A:PHE425 4.5 34.7 1.0 C17 A:7OI601 4.6 103.6 1.0 O05 A:7OI601 4.6 137.9 1.0 N A:VAL422 4.6 52.8 1.0 N A:MET421 4.7 70.2 1.0 CB A:PHE425 4.7 42.3 1.0 O A:GLY420 4.9 80.0 1.0 O01 A:7OI601 4.9 58.6 1.0 O A:ILE424 5.0 28.4 1.0

Fluorine binding site 3 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:126.7 occ:1.00 F03 A:7OI601 0.0 126.7 1.0 C13 A:7OI601 1.3 128.1 1.0 F01 A:7OI601 2.0 115.2 1.0 F02 A:7OI601 2.1 171.7 1.0 C12 A:7OI601 2.3 123.7 1.0 CG A:MET421 2.9 95.2 1.0 CE A:MET421 3.0 103.4 1.0 CD1 A:PHE425 3.0 53.7 1.0 N01 A:7OI601 3.4 116.3 1.0 CE1 A:PHE425 3.4 58.8 1.0 C14 A:7OI601 3.6 129.2 1.0 C15 A:7OI601 3.6 126.7 1.0 SD A:MET421 3.7 132.5 1.0 O A:MET421 3.7 54.5 1.0 O01 A:7OI601 4.0 58.6 1.0 CG A:PHE425 4.2 46.8 1.0 CB A:MET421 4.3 80.3 1.0 N A:PHE425 4.4 33.8 1.0 C16 A:7OI601 4.5 113.8 1.0 C A:MET421 4.5 56.4 1.0 C19 A:7OI601 4.5 101.0 1.0 CB A:PHE425 4.6 42.3 1.0 CA A:PHE425 4.6 34.7 1.0 CZ A:PHE404 4.6 31.4 1.0 CA A:MET421 4.6 64.7 1.0 CZ A:PHE425 4.8 65.6 1.0 CB A:ILE424 4.9 39.4 1.0 CG2 A:ILE424 4.9 37.3 1.0 S01 A:7OI601 4.9 106.6 1.0 C03 A:7OI601 5.0 62.6 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:64.7 occ:1.00 F01 B:7OI601 0.0 64.7 1.0 C13 B:7OI601 1.3 69.7 1.0 F03 B:7OI601 2.1 67.4 1.0 F02 B:7OI601 2.1 64.3 1.0 C12 B:7OI601 2.3 72.7 1.0 N B:PHE425 2.8 41.2 1.0 CA B:PHE425 3.1 41.9 1.0 CB B:PHE425 3.4 49.5 1.0 C B:ILE424 3.5 45.2 1.0 CB B:ILE424 3.7 40.5 1.0 N01 B:7OI601 3.7 51.6 1.0 CD2 B:PHE425 3.8 53.8 1.0 CG2 B:ILE424 3.8 35.2 1.0 CG B:PHE425 4.0 50.0 1.0 O B:ILE424 4.1 35.4 1.0 CD1 B:LEU428 4.1 26.3 1.0 CA B:ILE424 4.1 48.2 1.0 C14 B:7OI601 4.2 52.6 1.0 C B:PHE425 4.5 33.9 1.0 CD1 B:LEU402 4.6 35.7 1.0 C19 B:7OI601 4.6 56.6 1.0 N B:ILE424 4.7 46.9 1.0 CE2 B:PHE425 4.9 56.8 1.0

Fluorine binding site 5 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:64.3 occ:1.00 F02 B:7OI601 0.0 64.3 1.0 C13 B:7OI601 1.3 69.7 1.0 F01 B:7OI601 2.1 64.7 1.0 F03 B:7OI601 2.1 67.4 1.0 C12 B:7OI601 2.4 72.7 1.0 C19 B:7OI601 2.8 56.6 1.0 C14 B:7OI601 2.9 52.6 1.0 N01 B:7OI601 3.0 51.6 1.0 C18 B:7OI601 3.6 73.1 1.0 C15 B:7OI601 3.6 72.9 1.0 CD2 B:PHE425 4.0 53.8 1.0 C16 B:7OI601 4.3 83.5 1.0 C17 B:7OI601 4.3 74.7 1.0 CZ B:PHE404 4.5 39.2 1.0 O01 B:7OI601 4.6 64.9 1.0 CB B:PHE425 4.6 49.5 1.0 S01 B:7OI601 4.6 49.7 1.0 N B:PHE425 4.8 41.2 1.0 CG B:PHE425 4.8 50.0 1.0 CA B:PHE425 4.8 41.9 1.0 CE2 B:PHE425 4.8 56.8 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:67.4 occ:1.00 F03 B:7OI601 0.0 67.4 1.0 C13 B:7OI601 1.3 69.7 1.0 F01 B:7OI601 2.1 64.7 1.0 F02 B:7OI601 2.1 64.3 1.0 C12 B:7OI601 2.3 72.7 1.0 N01 B:7OI601 3.1 51.6 1.0 O01 B:7OI601 3.3 64.9 1.0 C19 B:7OI601 3.5 56.6 1.0 C14 B:7OI601 3.6 52.6 1.0 CD1 B:LEU428 3.6 26.3 1.0 CZ B:PHE404 3.7 39.2 1.0 C02 B:7OI601 4.1 62.9 1.0 S01 B:7OI601 4.2 49.7 1.0 CE1 B:PHE404 4.3 34.4 1.0 CG2 B:ILE424 4.3 35.2 1.0 CD1 B:LEU402 4.4 35.7 1.0 C03 B:7OI601 4.4 65.6 1.0 O05 B:7OI601 4.5 38.6 1.0 N B:PHE425 4.6 41.2 1.0 CD2 B:PHE425 4.6 53.8 1.0 CA B:PHE425 4.6 41.9 1.0 C05 B:7OI601 4.7 56.3 1.0 C18 B:7OI601 4.7 73.1 1.0 C04 B:7OI601 4.7 48.1 1.0 C15 B:7OI601 4.8 72.9 1.0 CE2 B:PHE404 4.8 46.8 1.0 CB B:ILE424 4.9 40.5 1.0 C B:ILE424 5.0 45.2 1.0

Fluorine binding site 7 out of 12 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with Dmeri-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:135.8 occ:1.00 F01 C:7OI601 0.0 135.8 1.0 C13 C:7OI601 1.3 119.5 1.0 F02 C:7OI601 2.1 103.6 1.0 F03 C:7OI601 2.1 107.8 1.0 C12 C:7OI601 2.3 121.3 1.0 C14 C:7OI601 3.2 112.8 1.0 N01 C:7OI601 3.2 123.0 1.0 CB C:VAL418 3.6 89.3 1.0 CG2 C:VAL418 3.7 78.2 1.0 CG1 C:VAL418 3.9 91.1 1.0 SD C:MET343 4.0 58.2 1.0 N C:MET421 4.5 69.5 1.0 CD1 C:LEU346 4.6 31.7 1.0 CG C:MET342 4.8 46.4 1.0 CA C:GLY420 4.8 89.1 1.0 S01 C:7OI601 4.8 95.4 1.0 CG C:MET343 4.9 45.4 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:103.6 occ:1.00 F02 C:7OI601 0.0 103.6 1.0 C13 C:7OI601 1.3 119.5 1.0 F01 C:7OI601 2.1 135.8 1.0 F03 C:7OI601 2.1 107.8 1.0 C12 C:7OI601 2.3 121.3 1.0 O C:MET421 3.5 52.6 1.0 N01 C:7OI601 3.7 123.0 1.0 N C:MET421 3.8 69.5 1.0 C C:MET421 3.9 53.8 1.0 CD1 C:PHE425 4.0 67.8 1.0 O C:GLY415 4.1 53.7 1.0 C14 C:7OI601 4.2 112.8 1.0 CA C:MET421 4.3 67.0 1.0 CE1 C:PHE425 4.4 69.1 1.0 CB C:VAL418 4.6 89.3 1.0 CA C:GLY415 4.7 51.2 1.0 N C:VAL422 4.8 46.2 1.0 O04 C:7OI601 4.9 136.2 1.0 C C:GLY415 4.9 56.2 1.0 CG2 C:VAL418 4.9 78.2 1.0 S01 C:7OI601 4.9 95.4 1.0 C C:GLY420 5.0 90.7 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:107.8 occ:1.00 F03 C:7OI601 0.0 107.8 1.0 C13 C:7OI601 1.3 119.5 1.0 F02 C:7OI601 2.1 103.6 1.0 F01 C:7OI601 2.1 135.8 1.0 C12 C:7OI601 2.3 121.3 1.0 N C:MET421 2.7 69.5 1.0 N01 C:7OI601 2.8 123.0 1.0 C14 C:7OI601 2.9 112.8 1.0 C C:GLY420 3.4 90.7 1.0 CA C:GLY420 3.4 89.1 1.0 CA C:MET421 3.6 67.0 1.0 O C:MET421 4.0 52.6 1.0 C C:MET421 4.0 53.8 1.0 S01 C:7OI601 4.2 95.4 1.0 CB C:VAL418 4.2 89.3 1.0 CG1 C:VAL418 4.3 91.1 1.0 CB C:MET421 4.3 88.4 1.0 O C:GLY420 4.5 98.3 1.0 N C:GLY420 4.6 85.2 1.0 O04 C:7OI601 4.6 136.2 1.0 O C:VAL418 4.7 77.0 1.0 CG2 C:VAL418 5.0 78.2 1.0 CD1 C:ILE424 5.0 47.7 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-25


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-25 within 5.0Å range: probe atom residue distance (Å) B Occ D:F601 b:60.0 occ:1.00 F01 D:7OI601 0.0 60.0 1.0 C13 D:7OI601 1.3 64.2 1.0 F02 D:7OI601 2.0 57.1 1.0 F03 D:7OI601 2.0 61.2 1.0 C12 D:7OI601 2.3 57.9 1.0 N01 D:7OI601 3.0 53.8 1.0 O01 D:7OI601 3.4 44.0 1.0 CD1 D:LEU428 3.4 30.2 1.0 C15 D:7OI601 3.5 58.9 1.0 C14 D:7OI601 3.6 55.3 1.0 CG2 D:ILE424 3.8 37.4 1.0 O05 D:7OI601 3.8 44.2 1.0 S01 D:7OI601 3.9 45.5 1.0 CZ D:PHE404 4.1 40.1 1.0 C03 D:7OI601 4.2 45.7 1.0 C05 D:7OI601 4.4 45.5 1.0 CB D:ILE424 4.5 41.3 1.0 C02 D:7OI601 4.5 41.8 1.0 N D:PHE425 4.5 40.3 1.0 CE1 D:PHE404 4.5 35.9 1.0 CD1 D:LEU402 4.6 33.4 1.0 CA D:PHE425 4.7 39.8 1.0 C16 D:7OI601 4.7 61.8 1.0 C D:ILE424 4.7 41.9 1.0 C04 D:7OI601 4.7 41.0 1.0 C19 D:7OI601 4.8 65.1 1.0 CD2 D:PHE425 4.8 54.9 1.0 CG D:LEU428 4.9 27.8 1.0 O D:ILE424 5.0 37.8 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.