Chlorine in PDB 5drm: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol)

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol), PDB code: 5drm 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)	46.53 / 2.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.106, 84.502, 58.737, 90.00, 108.38, 90.00
R / Rfree (%)	18.2 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol) (pdb code 5drm). 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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol), PDB code: 5drm:
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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:28.7 occ:1.00 CL1 A:5ET601 0.0 28.7 1.0 C05 A:5ET601 1.7 18.2 1.0 C06 A:5ET601 2.6 17.5 1.0 C04 A:5ET601 2.7 19.8 1.0 C07 A:5ET601 3.2 21.6 1.0 S01 A:5ET601 3.3 27.9 1.0 CG A:MET388 3.5 14.2 1.0 CD2 A:LEU391 3.6 18.5 1.0 C01 A:5ET601 3.9 18.9 1.0 C03 A:5ET601 4.0 20.6 1.0 CA A:MET388 4.1 16.1 1.0 CE1 A:PHE404 4.3 16.6 1.0 N A:MET388 4.4 15.8 1.0 C02 A:5ET601 4.4 19.6 1.0 CB A:MET388 4.4 15.3 1.0 CD1 A:LEU384 4.4 16.4 1.0 C10 A:5ET601 4.4 23.4 1.0 CD1 A:LEU428 4.5 17.4 1.0 CE A:MET388 4.5 18.0 1.0 C A:LEU387 4.5 17.0 1.0 O A:LEU387 4.6 17.6 1.0 CB A:LEU391 4.7 17.9 1.0 CG A:LEU391 4.8 19.2 1.0 CB A:LEU387 4.8 16.9 1.0 C08 A:5ET601 4.8 28.2 1.0 SD A:MET388 4.9 17.4 1.0 O01 A:5ET601 4.9 20.1 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:27.8 occ:1.00 CL2 A:5ET601 0.0 27.8 1.0 C16 A:5ET601 1.7 29.4 1.0 C15 A:5ET601 2.7 29.4 1.0 C11 A:5ET601 2.7 29.9 1.0 C08 A:5ET601 3.0 28.2 1.0 S01 A:5ET601 3.5 27.9 1.0 CA A:GLY521 3.7 23.5 1.0 C09 A:5ET601 3.7 25.3 1.0 CG A:LEU525 3.9 34.4 1.0 C14 A:5ET601 4.0 30.1 1.0 C12 A:5ET601 4.0 29.9 1.0 CD1 A:LEU525 4.0 36.0 1.0 O A:GLY521 4.0 27.2 1.0 CE A:MET388 4.1 18.0 1.0 CD2 A:LEU525 4.1 33.3 1.0 C A:GLY521 4.2 24.6 1.0 CD2 A:LEU384 4.2 16.5 1.0 CD1 A:LEU384 4.4 16.4 1.0 C13 A:5ET601 4.5 29.7 1.0 C10 A:5ET601 4.5 23.4 1.0 C07 A:5ET601 4.5 21.6 1.0 CG2 A:ILE424 4.7 46.6 1.0 CG A:LEU384 4.8 17.1 1.0 CG1 A:ILE424 4.9 47.8 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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:29.7 occ:1.00 CL1 B:5ET601 0.0 29.7 1.0 C05 B:5ET601 1.7 29.4 1.0 C06 B:5ET601 2.6 28.7 1.0 C04 B:5ET601 2.7 30.9 1.0 C07 B:5ET601 3.2 34.5 1.0 S01 B:5ET601 3.2 36.7 1.0 CG B:MET388 3.5 19.5 1.0 C01 B:5ET601 3.9 28.2 1.0 C03 B:5ET601 4.0 29.8 1.0 CD2 B:LEU391 4.0 24.0 1.0 CA B:MET388 4.2 20.8 1.0 CD1 B:LEU384 4.3 20.9 1.0 CE B:MET388 4.4 23.5 1.0 C10 B:5ET601 4.4 37.3 1.0 C02 B:5ET601 4.4 28.7 1.0 N B:MET388 4.4 20.5 1.0 CB B:MET388 4.5 20.1 1.0 CE1 B:PHE404 4.6 28.7 1.0 C B:LEU387 4.6 21.7 1.0 O B:LEU387 4.6 23.0 1.0 C08 B:5ET601 4.7 42.9 1.0 CB B:LEU387 4.7 22.9 1.0 CD1 B:LEU428 4.8 24.0 1.0 SD B:MET388 4.8 24.1 1.0 CB B:LEU391 4.9 25.1 1.0 O01 B:5ET601 5.0 27.8 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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(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, 2,5-Diarylthiophene-Core Ligand 4,4'- Thiene-2,5-Diylbis(3-Chlorophenol) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:37.2 occ:1.00 CL2 B:5ET601 0.0 37.2 1.0 C16 B:5ET601 1.7 46.5 1.0 C15 B:5ET601 2.6 47.6 1.0 C11 B:5ET601 2.6 45.3 1.0 C08 B:5ET601 3.1 42.9 1.0 S01 B:5ET601 3.5 36.7 1.0 CA B:GLY521 3.7 26.6 1.0 C12 B:5ET601 3.9 46.8 1.0 C14 B:5ET601 3.9 48.0 1.0 CE B:MET388 4.0 23.5 1.0 C09 B:5ET601 4.1 40.4 1.0 CD1 B:ILE424 4.1 37.1 1.0 CD1 B:LEU525 4.1 41.2 1.0 O B:GLY521 4.1 29.5 1.0 CG B:LEU525 4.2 43.6 1.0 C B:GLY521 4.3 33.5 1.0 C13 B:5ET601 4.4 47.4 1.0 CD2 B:LEU384 4.5 20.3 1.0 CD1 B:LEU384 4.6 20.9 1.0 CG2 B:ILE424 4.6 35.0 1.0 C07 B:5ET601 4.7 34.5 1.0 CD2 B:LEU525 4.7 45.2 1.0 C10 B:5ET601 4.9 37.3 1.0 N B:GLY521 5.0 26.6 1.0 O02 B:5ET601 5.0 48.9 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