Fluorine in PDB 5eit: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol, PDB code: 5eit was solved by J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, V.Cavett, J.Nowak, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.47 / 2.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.708, 82.309, 58.437, 90.00, 111.03, 90.00
R / Rfree (%)	18.3 / 23.9

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol (pdb code 5eit). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol, PDB code: 5eit:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:43.3 occ:1.00 F17 A:5P1900 0.0 43.3 1.0 C16 A:5P1900 1.3 40.9 1.0 F18 A:5P1900 2.2 45.5 1.0 F19 A:5P1900 2.2 36.4 1.0 C15 A:5P1900 2.3 37.5 1.0 N14 A:5P1900 3.2 35.1 1.0 O A:LEU346 3.3 40.4 1.0 C06 A:5P1900 3.3 33.6 1.0 C A:LEU346 3.5 36.5 1.0 CB A:ALA350 3.5 41.3 1.0 C04 A:5P1900 3.6 27.4 1.0 C13 A:5P1900 3.7 35.6 1.0 N A:THR347 3.7 33.8 1.0 CA A:THR347 3.8 35.6 1.0 C05 A:5P1900 3.8 28.6 1.0 CB A:LEU346 3.9 37.5 1.0 CG2 A:THR347 4.1 34.9 1.0 C08 A:5P1900 4.3 34.2 1.0 CA A:LEU346 4.3 35.9 1.0 N07 A:5P1900 4.3 34.5 1.0 CB A:THR347 4.6 34.4 1.0 C03 A:5P1900 4.7 26.3 1.0 CG A:LEU346 4.8 34.6 1.0 CA A:ALA350 4.9 37.7 1.0 C A:THR347 4.9 39.5 1.0 C11 A:5P1900 5.0 39.4 1.0 CD1 A:LEU525 5.0 40.4 1.0

Fluorine binding site 2 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:45.5 occ:1.00 F18 A:5P1900 0.0 45.5 1.0 C16 A:5P1900 1.3 40.9 1.0 F17 A:5P1900 2.2 43.3 1.0 F19 A:5P1900 2.2 36.4 1.0 C15 A:5P1900 2.3 37.5 1.0 C06 A:5P1900 2.9 33.6 1.0 C05 A:5P1900 2.9 28.6 1.0 C04 A:5P1900 3.0 27.4 1.0 CB A:ALA350 3.2 41.3 1.0 CD1 A:LEU387 3.4 24.8 1.0 N14 A:5P1900 3.6 35.1 1.0 C20 A:5P1900 3.8 29.3 1.0 CD1 A:LEU384 3.8 30.2 1.0 C03 A:5P1900 3.9 26.3 1.0 CZ3 A:TRP383 4.1 36.2 1.0 N07 A:5P1900 4.2 34.5 1.0 C13 A:5P1900 4.4 35.6 1.0 O A:LEU346 4.5 40.4 1.0 CA A:ALA350 4.5 37.7 1.0 C08 A:5P1900 4.5 34.2 1.0 C21 A:5P1900 4.5 30.8 1.0 C02 A:5P1900 4.5 29.5 1.0 CH2 A:TRP383 4.6 32.2 1.0 CG A:LEU387 4.7 24.5 1.0 CB A:LEU387 4.8 24.8 1.0

Fluorine binding site 3 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:F900 b:36.4 occ:1.00 F19 A:5P1900 0.0 36.4 1.0 C16 A:5P1900 1.3 40.9 1.0 F18 A:5P1900 2.2 45.5 1.0 F17 A:5P1900 2.2 43.3 1.0 C15 A:5P1900 2.3 37.5 1.0 N14 A:5P1900 2.9 35.1 1.0 C13 A:5P1900 3.0 35.6 1.0 C06 A:5P1900 3.6 33.6 1.0 CD2 A:LEU525 3.7 37.6 1.0 CD1 A:LEU384 3.9 30.2 1.0 CH2 A:TRP383 4.0 32.2 1.0 C08 A:5P1900 4.1 34.2 1.0 CZ3 A:TRP383 4.1 36.2 1.0 CD1 A:LEU525 4.3 40.4 1.0 C11 A:5P1900 4.3 39.4 1.0 C05 A:5P1900 4.4 28.6 1.0 N07 A:5P1900 4.4 34.5 1.0 CG A:LEU525 4.5 39.6 1.0 CB A:ALA350 4.6 41.3 1.0 C04 A:5P1900 4.7 27.4 1.0 CB A:LEU525 4.8 39.9 1.0 O12 A:5P1900 5.0 44.1 1.0

Fluorine binding site 4 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:40.4 occ:1.00 F17 B:5P1900 0.0 40.4 1.0 C16 B:5P1900 1.3 35.9 1.0 F19 B:5P1900 2.0 33.2 1.0 F18 B:5P1900 2.1 39.1 1.0 C15 B:5P1900 2.2 32.9 1.0 N14 B:5P1900 3.0 34.6 1.0 C13 B:5P1900 3.3 34.0 1.0 C06 B:5P1900 3.4 33.6 1.0 O B:LEU346 3.6 40.5 1.0 C04 B:5P1900 3.8 36.0 1.0 CB B:ALA350 3.8 27.8 1.0 C B:LEU346 3.9 39.8 1.0 C05 B:5P1900 4.0 34.9 1.0 CG2 B:THR347 4.0 39.3 1.0 C08 B:5P1900 4.1 35.6 1.0 CA B:THR347 4.1 36.4 1.0 N B:THR347 4.1 39.1 1.0 CB B:LEU346 4.2 36.7 1.0 N07 B:5P1900 4.3 37.9 1.0 C11 B:5P1900 4.6 38.0 1.0 CB B:THR347 4.7 39.7 1.0 CD1 B:LEU525 4.7 38.3 1.0 CA B:LEU346 4.7 38.2 1.0 C03 B:5P1900 4.9 34.7 1.0 CD2 B:LEU540 4.9 40.8 1.0 CD2 B:LEU525 5.0 31.6 1.0

Fluorine binding site 5 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:39.1 occ:1.00 F18 B:5P1900 0.0 39.1 1.0 C16 B:5P1900 1.3 35.9 1.0 F19 B:5P1900 2.0 33.2 1.0 F17 B:5P1900 2.1 40.4 1.0 C15 B:5P1900 2.3 32.9 1.0 C04 B:5P1900 2.7 36.0 1.0 C06 B:5P1900 2.8 33.6 1.0 C05 B:5P1900 2.8 34.9 1.0 CB B:ALA350 3.2 27.8 1.0 N14 B:5P1900 3.5 34.6 1.0 C03 B:5P1900 3.6 34.7 1.0 CD1 B:LEU387 3.7 24.1 1.0 C20 B:5P1900 3.9 37.0 1.0 CD1 B:LEU384 3.9 24.2 1.0 N07 B:5P1900 4.0 37.9 1.0 O B:LEU346 4.1 40.5 1.0 CZ3 B:TRP383 4.2 26.8 1.0 C13 B:5P1900 4.3 34.0 1.0 C08 B:5P1900 4.4 35.6 1.0 C02 B:5P1900 4.4 40.1 1.0 CA B:ALA350 4.5 30.6 1.0 C21 B:5P1900 4.5 38.9 1.0 CH2 B:TRP383 4.7 28.4 1.0 C B:LEU346 4.9 39.8 1.0 CG B:LEU387 4.9 22.9 1.0 CB B:LEU387 5.0 21.6 1.0

Fluorine binding site 6 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol


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 (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- (Trifluoromethyl)Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:33.2 occ:1.00 F19 B:5P1900 0.0 33.2 1.0 C16 B:5P1900 1.3 35.9 1.0 F18 B:5P1900 2.0 39.1 1.0 F17 B:5P1900 2.0 40.4 1.0 C15 B:5P1900 2.3 32.9 1.0 N14 B:5P1900 2.9 34.6 1.0 C13 B:5P1900 3.2 34.0 1.0 C06 B:5P1900 3.4 33.6 1.0 CD1 B:LEU384 3.5 24.2 1.0 CH2 B:TRP383 3.7 28.4 1.0 CZ3 B:TRP383 3.8 26.8 1.0 C08 B:5P1900 4.0 35.6 1.0 CD2 B:LEU525 4.1 31.6 1.0 C05 B:5P1900 4.1 34.9 1.0 N07 B:5P1900 4.3 37.9 1.0 C04 B:5P1900 4.4 36.0 1.0 C11 B:5P1900 4.5 38.0 1.0 CD2 B:LEU384 4.5 26.1 1.0 CB B:ALA350 4.5 27.8 1.0 CG B:LEU384 4.6 26.9 1.0 CD1 B:LEU525 4.7 38.3 1.0 CG B:LEU525 4.9 34.2 1.0 CD1 B:LEU387 4.9 24.1 1.0 CZ2 B:TRP383 4.9 33.3 1.0

J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, J.Nowak, N.J.Wright, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles. Predictive Features of Ligand-Specific Signaling Through the Estrogen Receptor. Mol.Syst.Biol. V. 12 864 2016.
ISSN: ESSN 1744-4292
PubMed: 27107013
DOI: 10.15252/MSB.20156701