Fluorine in PDB 5dwj: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol, PDB code: 5dwj was solved by J.C.Nwachukwu, N.J.Wright, 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)	32.88 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.996, 82.229, 58.420, 90.00, 110.37, 90.00
R / Rfree (%)	20.2 / 23.2

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol (pdb code 5dwj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol, PDB code: 5dwj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol


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 in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:F901 b:49.2 occ:0.78 F20 A:5J2901 0.0 49.2 0.8 C19 A:5J2901 1.3 48.1 0.8 C18 A:5J2901 2.4 46.8 0.8 C21 A:5J2901 2.4 46.7 0.8 ND1 A:HIS524 2.9 69.0 1.0 CD1 A:ILE424 2.9 59.9 1.0 CG A:HIS524 3.2 67.9 1.0 CB A:HIS524 3.2 61.2 1.0 CE A:MET421 3.4 70.0 1.0 C17 A:5J2901 3.6 44.9 0.8 C22 A:5J2901 3.6 45.4 0.8 CE1 A:HIS524 3.8 73.8 1.0 CA A:GLY521 4.0 42.9 1.0 SD A:MET421 4.0 0.4 1.0 O A:GLY521 4.1 47.1 1.0 CD2 A:HIS524 4.1 73.7 1.0 C16 A:5J2901 4.1 43.8 0.8 CG1 A:ILE424 4.2 58.2 1.0 NE2 A:HIS524 4.4 76.7 1.0 CG2 A:ILE424 4.4 50.6 1.0 CB A:ILE424 4.5 54.2 1.0 C A:GLY521 4.5 43.9 1.0 CA A:HIS524 4.6 59.1 1.0 CD2 A:LEU525 4.8 53.4 1.0 O A:LYS520 5.0 46.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol


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 in Complex with A Resorcinyl 4-Fluoro-Substituted Diaryl-Imine Analog 4-[(E)- [(4-Fluorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ B:F900 b:50.4 occ:0.81 F20 B:5J2900 0.0 50.4 0.8 C19 B:5J2900 1.3 49.2 0.8 C21 B:5J2900 2.4 48.1 0.8 C18 B:5J2900 2.4 48.0 0.8 CD1 B:ILE424 3.1 54.2 1.0 ND1 B:HIS524 3.1 69.2 1.0 CB B:HIS524 3.2 62.2 1.0 CG B:HIS524 3.3 67.7 1.0 C22 B:5J2900 3.6 46.0 0.8 C17 B:5J2900 3.6 45.9 0.8 CE B:MET421 3.9 78.1 1.0 O B:GLY521 4.0 50.2 1.0 CE1 B:HIS524 4.0 72.8 1.0 CA B:GLY521 4.0 42.1 1.0 C16 B:5J2900 4.1 44.7 0.8 SD B:MET421 4.2 0.9 1.0 CD2 B:HIS524 4.3 72.1 1.0 CG1 B:ILE424 4.4 52.9 1.0 C B:GLY521 4.5 45.3 1.0 CD2 B:LEU525 4.5 58.3 1.0 CG2 B:ILE424 4.5 45.4 1.0 CA B:HIS524 4.6 62.9 1.0 NE2 B:HIS524 4.6 74.9 1.0 CB B:ILE424 4.6 49.8 1.0 N B:LEU525 4.8 60.1 1.0 C B:HIS524 4.9 63.9 1.0 O B:LYS520 4.9 44.6 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