Chlorine in PDB 5du5: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3,4-Diarylthiophene Dioxide Core Ligand

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3,4-Diarylthiophene Dioxide Core Ligand, PDB code: 5du5 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)	46.99 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.482, 82.712, 58.942, 90.00, 110.75, 90.00
R / Rfree (%)	19.9 / 25

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Dichloro-Substituted, 3,4-Diarylthiophene Dioxide Core Ligand (pdb code 5du5). 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, 3,4-Diarylthiophene Dioxide Core Ligand, PDB code: 5du5:
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, 3,4-Diarylthiophene Dioxide Core Ligand


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, 3,4-Diarylthiophene Dioxide Core Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:60.4 occ:1.00 CL1 A:5G2601 0.0 60.4 1.0 C07 A:5G2601 1.7 57.4 1.0 C08 A:5G2601 2.5 60.4 1.0 C05 A:5G2601 2.7 59.4 1.0 C01 A:5G2601 3.2 61.0 1.0 C02 A:5G2601 3.2 61.7 1.0 O A:LEU387 3.7 46.3 1.0 C09 A:5G2601 3.8 63.8 1.0 C A:LEU387 3.8 47.2 1.0 CD2 A:LEU391 3.9 49.6 1.0 C11 A:5G2601 3.9 61.4 1.0 CB A:LEU387 3.9 43.4 1.0 N A:MET388 3.9 52.5 1.0 CG A:MET388 3.9 50.9 1.0 CA A:MET388 3.9 49.1 1.0 CB A:LEU391 4.2 50.5 1.0 C10 A:5G2601 4.3 66.7 1.0 CL2 A:5G2601 4.5 57.3 1.0 C03 A:5G2601 4.5 63.2 1.0 CA A:LEU387 4.5 42.9 1.0 CB A:MET388 4.5 48.9 1.0 CG A:LEU391 4.7 53.4 1.0 S01 A:5G2601 4.7 72.3 1.0 CD1 A:LEU384 4.7 43.5 1.0 O01 A:5G2601 4.8 62.1 1.0 O04 A:5G2601 4.9 75.8 1.0 CD1 A:LEU387 4.9 51.8 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, 3,4-Diarylthiophene Dioxide Core Ligand


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, 3,4-Diarylthiophene Dioxide Core Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:57.3 occ:1.00 CL2 A:5G2601 0.0 57.3 1.0 C12 A:5G2601 1.7 66.2 1.0 C13 A:5G2601 2.5 64.2 1.0 C06 A:5G2601 2.7 64.5 1.0 C03 A:5G2601 3.1 63.2 1.0 C02 A:5G2601 3.2 61.7 1.0 C05 A:5G2601 3.2 59.4 1.0 C11 A:5G2601 3.5 61.4 1.0 CD1 A:LEU384 3.7 43.5 1.0 C07 A:5G2601 3.7 57.4 1.0 C14 A:5G2601 3.8 61.2 1.0 C16 A:5G2601 3.8 61.7 1.0 CB A:ALA350 3.9 56.3 1.0 CD1 A:LEU525 4.1 67.8 1.0 C04 A:5G2601 4.2 60.5 1.0 CD1 A:LEU387 4.3 51.8 1.0 C01 A:5G2601 4.3 61.0 1.0 C10 A:5G2601 4.3 66.7 1.0 C15 A:5G2601 4.3 62.0 1.0 CZ3 A:TRP383 4.4 45.6 1.0 C08 A:5G2601 4.4 60.4 1.0 CL1 A:5G2601 4.5 60.4 1.0 C09 A:5G2601 4.7 63.8 1.0 CH2 A:TRP383 4.8 45.0 1.0 O02 A:5G2601 4.8 60.6 1.0 CD2 A:LEU525 5.0 71.2 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, 3,4-Diarylthiophene Dioxide Core Ligand


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, 3,4-Diarylthiophene Dioxide Core Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:53.5 occ:1.00 CL1 B:5G2601 0.0 53.5 1.0 C07 B:5G2601 1.7 55.1 1.0 C08 B:5G2601 2.5 55.9 1.0 C05 B:5G2601 2.7 61.0 1.0 C02 B:5G2601 3.1 62.4 1.0 C01 B:5G2601 3.1 65.4 1.0 C B:LEU387 3.7 46.7 1.0 CB B:LEU387 3.7 39.8 1.0 O B:LEU387 3.7 45.1 1.0 C09 B:5G2601 3.8 62.6 1.0 CG B:MET388 3.8 43.0 1.0 C11 B:5G2601 3.8 66.3 1.0 N B:MET388 3.9 44.6 1.0 CA B:MET388 3.9 43.8 1.0 CD2 B:LEU391 4.1 48.1 1.0 CL2 B:5G2601 4.1 57.0 1.0 C10 B:5G2601 4.3 66.5 1.0 C03 B:5G2601 4.4 63.2 1.0 CA B:LEU387 4.4 42.4 1.0 CB B:LEU391 4.4 46.5 1.0 CD1 B:LEU384 4.4 47.7 1.0 CB B:MET388 4.5 41.0 1.0 S01 B:5G2601 4.7 84.4 1.0 O04 B:5G2601 4.8 87.0 1.0 O01 B:5G2601 4.8 66.1 1.0 CD1 B:LEU387 4.8 38.2 1.0 CG B:LEU387 4.9 40.9 1.0 CG B:LEU391 4.9 49.5 1.0 C04 B:5G2601 5.0 60.7 1.0 O B:LEU384 5.0 48.1 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, 3,4-Diarylthiophene Dioxide Core Ligand


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, 3,4-Diarylthiophene Dioxide Core Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:57.0 occ:1.00 CL2 B:5G2601 0.0 57.0 1.0 C12 B:5G2601 1.7 63.3 1.0 C13 B:5G2601 2.6 64.2 1.0 C06 B:5G2601 2.7 64.8 1.0 C03 B:5G2601 3.0 63.2 1.0 C02 B:5G2601 3.1 62.4 1.0 C05 B:5G2601 3.2 61.0 1.0 CD1 B:LEU384 3.5 47.7 1.0 C07 B:5G2601 3.6 55.1 1.0 C11 B:5G2601 3.7 66.3 1.0 C14 B:5G2601 3.8 62.2 1.0 C16 B:5G2601 3.9 63.3 1.0 C04 B:5G2601 3.9 60.7 1.0 CL1 B:5G2601 4.1 53.5 1.0 CB B:ALA350 4.1 51.8 1.0 CD1 B:LEU525 4.1 73.7 1.0 C01 B:5G2601 4.2 65.4 1.0 C15 B:5G2601 4.3 63.2 1.0 CD1 B:LEU387 4.3 38.2 1.0 C08 B:5G2601 4.4 55.9 1.0 CZ3 B:TRP383 4.4 45.9 1.0 C10 B:5G2601 4.5 66.5 1.0 C09 B:5G2601 4.8 62.6 1.0 CH2 B:TRP383 4.8 47.1 1.0 O02 B:5G2601 4.8 60.5 1.0 CG B:LEU384 4.9 42.8 1.0 S01 B:5G2601 5.0 84.4 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