Chlorine in PDB 5drj: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol)

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol), PDB code: 5drj 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)	47.01 / 2.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.950, 82.510, 58.510, 90.00, 110.61, 90.00
R / Rfree (%)	18.5 / 22.2

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol) (pdb code 5drj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol), PDB code: 5drj:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:36.4 occ:0.86 CL1 A:5EU601 0.0 36.4 0.9 C12 A:5EU601 1.8 24.9 0.9 C14 A:5EU601 2.7 26.1 0.9 C11 A:5EU601 2.7 24.4 0.9 C10 A:5EU601 3.2 42.7 0.9 S19 A:5EU601 3.3 32.6 0.9 CG A:MET388 3.6 23.3 1.0 CD2 A:LEU391 3.9 20.6 1.0 C15 A:5EU601 3.9 25.9 0.9 C18 A:5EU601 4.0 26.4 0.9 CA A:MET388 4.3 19.5 1.0 CD1 A:LEU384 4.4 33.4 1.0 CE A:MET388 4.4 21.6 1.0 N A:MET388 4.4 21.1 1.0 C08 A:5EU601 4.4 46.1 0.9 CE1 A:PHE404 4.5 24.6 1.0 C17 A:5EU601 4.5 26.6 0.9 C A:LEU387 4.5 21.2 1.0 CB A:MET388 4.5 18.4 1.0 CB A:LEU387 4.6 21.8 1.0 O A:LEU387 4.6 21.6 1.0 C06 A:5EU601 4.7 47.7 0.9 CB A:LEU391 4.8 19.5 1.0 CD1 A:LEU428 4.8 25.2 1.0 SD A:MET388 4.8 25.1 1.0 O16 A:5EU601 4.9 25.9 0.9

Chlorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:44.6 occ:0.86 CL2 A:5EU601 0.0 44.6 0.9 C20 A:5EU601 1.7 50.0 0.9 C05 A:5EU601 2.7 49.4 0.9 C22 A:5EU601 2.7 51.5 0.9 C06 A:5EU601 2.9 47.7 0.9 CA A:GLY521 3.5 27.0 1.0 S19 A:5EU601 3.5 32.6 0.9 C07 A:5EU601 3.7 46.6 0.9 O A:GLY521 3.7 31.1 1.0 C A:GLY521 3.9 27.3 1.0 C02 A:5EU601 3.9 52.6 0.9 C04 A:5EU601 4.0 49.5 0.9 CE A:MET388 4.0 21.6 1.0 CD2 A:LEU384 4.2 22.0 1.0 CD1 A:ILE424 4.2 56.2 1.0 CG A:LEU525 4.2 50.7 1.0 CD1 A:LEU525 4.3 50.4 1.0 CD2 A:LEU525 4.5 50.5 1.0 C03 A:5EU601 4.5 51.3 0.9 C08 A:5EU601 4.5 46.1 0.9 C10 A:5EU601 4.5 42.7 0.9 CD1 A:LEU384 4.6 33.4 1.0 N A:GLY521 4.8 25.2 1.0 CG A:LEU384 4.9 30.8 1.0 CG2 A:ILE424 4.9 39.9 1.0 N A:MET522 5.0 26.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:36.5 occ:0.87 CL1 B:5EU601 0.0 36.5 0.9 C12 B:5EU601 1.8 26.5 0.9 C14 B:5EU601 2.7 25.3 0.9 C11 B:5EU601 2.8 28.0 0.9 C10 B:5EU601 3.2 33.0 0.9 S19 B:5EU601 3.2 39.8 0.9 CG B:MET388 3.5 24.3 1.0 CD2 B:LEU391 3.9 19.7 1.0 C15 B:5EU601 4.0 25.7 0.9 C18 B:5EU601 4.1 26.2 0.9 CA B:MET388 4.1 16.5 1.0 N B:MET388 4.3 18.5 1.0 CB B:MET388 4.4 15.8 1.0 CD1 B:LEU384 4.4 18.4 1.0 CE1 B:PHE404 4.4 24.7 1.0 C08 B:5EU601 4.4 40.5 0.9 C B:LEU387 4.5 19.1 1.0 C17 B:5EU601 4.6 24.4 0.9 CE B:MET388 4.6 20.4 1.0 CD1 B:LEU428 4.6 27.0 1.0 CB B:LEU391 4.6 22.9 1.0 O B:LEU387 4.6 21.7 1.0 C06 B:5EU601 4.6 48.3 0.9 CB B:LEU387 4.6 23.6 1.0 SD B:MET388 4.9 24.0 1.0 CG B:LEU391 4.9 18.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3-Methyl 2,5-Diarylthiophene-Core Ligand 4,4'-(3-Methylthiene-2,5-Diyl)Bis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:50.6 occ:0.87 CL2 B:5EU601 0.0 50.6 0.9 C20 B:5EU601 1.7 57.6 0.9 C05 B:5EU601 2.7 53.4 0.9 C22 B:5EU601 2.7 59.0 0.9 C06 B:5EU601 2.9 48.3 0.9 C07 B:5EU601 3.2 44.3 0.9 CA B:GLY521 3.6 28.4 1.0 O B:GLY521 3.7 31.8 1.0 S19 B:5EU601 3.8 39.8 0.9 C B:GLY521 3.9 30.1 1.0 C02 B:5EU601 3.9 57.2 0.9 C04 B:5EU601 4.0 53.5 0.9 C08 B:5EU601 4.2 40.5 0.9 CG B:LEU525 4.3 40.4 1.0 CD2 B:LEU384 4.4 20.2 1.0 CE B:MET388 4.4 20.4 1.0 C03 B:5EU601 4.4 54.1 0.9 CD1 B:LEU384 4.6 18.4 1.0 C10 B:5EU601 4.6 33.0 0.9 CD2 B:LEU525 4.6 46.8 1.0 CD1 B:LEU525 4.8 34.1 1.0 N B:GLY521 4.9 28.8 1.0 CG2 B:ILE424 5.0 33.2 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