Fluorine in PDB 5dmf: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol, PDB code: 5dmf 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)	45.48 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.314, 82.109, 58.452, 90.00, 110.86, 90.00
R / Rfree (%)	21.5 / 25.4

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol (pdb code 5dmf). 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 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol, PDB code: 5dmf:
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 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol


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 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:56.0 occ:0.93 F13 A:5DG601 0.0 56.0 0.9 C12 A:5DG601 1.3 58.8 0.9 C11 A:5DG601 2.4 60.6 0.9 C14 A:5DG601 2.4 60.2 0.9 C15 A:5DG601 3.6 58.0 0.9 C10 A:5DG601 3.6 54.6 0.9 O A:GLU419 3.9 72.7 1.0 CD2 A:HIS524 4.1 70.2 1.0 C09 A:5DG601 4.1 54.5 0.9 CG1 A:VAL418 4.3 59.7 1.0 CB A:MET528 4.3 58.7 1.0 O A:HIS524 4.3 63.5 1.0 CB A:HIS524 4.3 56.8 1.0 CG A:MET528 4.5 71.7 1.0 CG A:HIS524 4.6 64.2 1.0 SD A:MET528 4.6 72.0 1.0 C A:HIS524 4.7 59.4 1.0 OG A:SER527 4.7 57.8 1.0 CA A:HIS524 4.9 58.5 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol


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 4-Fluorophenylamino-Substituted, Methyl Triaryl-Ethylene Derivative 4,4'-(2-{3-[(4-Fluorophenyl)Amino]Phenyl}Prop-1-Ene-1,1- Diyl)Diphenol within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:67.5 occ:0.89 F13 B:5DG601 0.0 67.5 0.9 C12 B:5DG601 1.3 68.4 0.9 C14 B:5DG601 2.4 66.7 0.9 C11 B:5DG601 2.4 68.6 0.9 C15 B:5DG601 3.6 64.3 0.9 C10 B:5DG601 3.6 62.1 0.9 CB B:HIS524 4.0 55.0 1.0 CE B:MET528 4.0 76.4 1.0 O B:HIS524 4.1 60.9 1.0 C09 B:5DG601 4.1 57.6 0.9 O B:GLU419 4.2 66.2 1.0 OG B:SER527 4.3 75.4 1.0 CG1 B:VAL418 4.4 64.7 1.0 CD2 B:HIS524 4.4 71.9 1.0 C B:HIS524 4.6 61.9 1.0 CG B:HIS524 4.6 69.9 1.0 CA B:HIS524 4.7 57.2 1.0 CB B:MET528 4.7 77.7 1.0 OE2 B:GLU339 4.9 83.6 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