Chlorine in PDB 7xwr: Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile

The structure of Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile, PDB code: 7xwr was solved by N.Furuya, C.Handa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.63 / 2.16
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.436, 89.226, 101.532, 90, 90, 90
R / Rfree (%)	26.1 / 31.8

The binding sites of Chlorine atom in the Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile (pdb code 7xwr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile, PDB code: 7xwr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:29.8 occ:1.00 CL1 A:I2B601 0.0 29.8 1.0 C13 A:I2B601 1.7 24.7 1.0 H2 A:I2B601 2.6 20.1 1.0 C12 A:I2B601 2.6 24.4 1.0 H11 A:I2B601 2.7 24.4 1.0 C8 A:I2B601 2.7 22.6 1.0 H3 A:I2B601 2.8 21.7 1.0 HB3 A:LEU298 2.8 25.1 1.0 C6 A:I2B601 3.1 21.8 1.0 H12 A:I2B601 3.3 18.0 1.0 C5 A:I2B601 3.3 20.4 1.0 HA A:THR299 3.3 24.9 1.0 HB2 A:ALA302 3.4 20.0 1.0 C A:LEU298 3.5 25.9 1.0 O A:LEU298 3.5 24.0 1.0 N A:THR299 3.6 25.8 1.0 CB A:LEU298 3.7 25.1 1.0 HG21 A:THR299 3.8 24.1 1.0 HB2 A:LEU298 3.8 25.1 1.0 HD21 A:LEU476 3.9 25.1 1.0 CA A:THR299 3.9 24.9 1.0 H A:THR299 3.9 25.6 1.0 C11 A:I2B601 3.9 24.5 1.0 C14 A:I2B601 4.0 18.1 1.0 C9 A:I2B601 4.0 22.7 1.0 HG23 A:THR299 4.0 24.1 1.0 H1 A:I2B601 4.0 20.1 1.0 HB3 A:ALA302 4.1 20.0 1.0 C4 A:I2B601 4.1 18.2 1.0 CB A:ALA302 4.1 19.9 1.0 CA A:LEU298 4.2 25.4 1.0 CG2 A:THR299 4.3 23.9 1.0 HB1 A:ALA302 4.5 20.0 1.0 C10 A:I2B601 4.5 24.1 1.0 C7 A:I2B601 4.5 22.2 1.0 HD21 A:LEU298 4.5 24.1 1.0 HD13 A:LEU476 4.6 24.1 1.0 HD13 A:LEU298 4.6 24.2 1.0 HA A:LEU298 4.6 25.1 1.0 HE1 A:MET336 4.7 27.4 1.0 CB A:THR299 4.7 24.4 1.0 H A:ALA302 4.7 19.9 1.0 H9 A:I2B601 4.8 23.1 1.0 CD2 A:LEU476 4.8 25.5 1.0 HD12 A:LEU476 4.8 24.1 1.0 HD22 A:LEU476 4.8 25.1 1.0 CG A:LEU298 4.9 24.7 1.0 H10 A:I2B601 5.0 35.5 0.0 O2 A:I2B601 5.0 22.9 1.0

Chlorine binding site 2 out of 2 in the Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Estrogen Receptor Beta Ligand-Binding Domain in Complex with (S)-2-(2-Chloro-4-Hydroxyphenyl)-3-(4-Hydroxyphenyl)Propanenitrile within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:27.1 occ:1.00 CL1 B:I2B601 0.0 27.1 1.0 C13 B:I2B601 1.7 25.8 1.0 C12 B:I2B601 2.7 24.9 1.0 H2 B:I2B601 2.7 20.2 1.0 C8 B:I2B601 2.7 22.9 1.0 H11 B:I2B601 2.8 25.0 1.0 H3 B:I2B601 2.8 21.3 1.0 HB3 B:LEU298 2.9 24.0 1.0 C6 B:I2B601 3.1 20.6 1.0 O B:LEU298 3.3 23.2 1.0 C5 B:I2B601 3.3 20.5 1.0 H12 B:I2B601 3.5 18.8 1.0 HB2 B:ALA302 3.5 16.2 1.0 HG21 B:THR299 3.5 23.1 1.0 HA B:THR299 3.5 24.1 1.0 C B:LEU298 3.6 23.2 1.0 HG23 B:THR299 3.6 23.1 1.0 CB B:LEU298 3.7 23.7 1.0 HB2 B:LEU298 3.8 24.0 1.0 HD21 B:LEU476 3.9 24.3 1.0 C11 B:I2B601 4.0 25.3 1.0 C9 B:I2B601 4.0 21.9 1.0 CG2 B:THR299 4.0 23.3 1.0 H1 B:I2B601 4.0 20.2 1.0 N B:THR299 4.0 23.5 1.0 C14 B:I2B601 4.2 19.0 1.0 CA B:THR299 4.2 25.0 1.0 HB3 B:ALA302 4.2 16.2 1.0 CA B:LEU298 4.2 24.7 1.0 C4 B:I2B601 4.2 19.1 1.0 CB B:ALA302 4.3 16.0 1.0 HE1 B:MET336 4.3 23.3 1.0 C7 B:I2B601 4.5 22.2 1.0 C10 B:I2B601 4.5 21.7 1.0 HB1 B:ALA302 4.6 16.2 1.0 H B:THR299 4.6 23.8 1.0 HD13 B:LEU298 4.6 25.0 1.0 HD13 B:LEU476 4.6 24.0 1.0 HD22 B:LEU491 4.7 25.2 1.0 HD21 B:LEU298 4.7 24.0 1.0 HA B:LEU298 4.7 24.5 1.0 H9 B:I2B601 4.8 22.3 1.0 CB B:THR299 4.8 22.7 1.0 H10 B:I2B601 4.8 36.0 0.0 HG22 B:THR299 4.8 23.1 1.0 CD2 B:LEU476 4.8 24.4 1.0 CG B:LEU298 4.9 24.1 1.0 H B:ALA302 4.9 18.1 1.0 HD22 B:LEU476 5.0 24.3 1.0 HD12 B:LEU491 5.0 27.7 1.0

C.Handa, Y.Yamazaki, S.Yonekubo, N.Furuya, T.Momose, T.Ozawa, T.Furuishi, K.Fukuzawa, E.Yonemochi. Evaluating the Correlation of Binding Affinities Between Isothermal Titration Calorimetry and Fragment Molecular Orbital Method of Estrogen Receptor Beta with Diarylpropionitrile (Dpn) or Dpn Derivatives. J.Steroid Biochem.Mol.Biol. V. 222 06152 2022.
ISSN: ISSN 0960-0760
PubMed: 35810932
DOI: 10.1016/J.JSBMB.2022.106152