Chlorine in PDB 1yy4: Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol

The structure of Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol, PDB code: 1yy4 was solved by R.E.Mewshaw, R.J.Edsall Jr., C.Yang, E.S.Manas, Z.B.Xu, R.A.Henderson, J.C.Keith Jr., H.A.Harris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.46 / 2.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	51.970, 87.677, 99.760, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 26.9

The binding sites of Chlorine atom in the Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol (pdb code 1yy4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol, PDB code: 1yy4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol


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 Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:31.4 occ:1.00 CL27 A:4NA201 0.0 31.4 1.0 C2 A:4NA201 1.7 33.1 1.0 C1 A:4NA201 2.7 32.7 1.0 C3 A:4NA201 2.8 32.9 1.0 CD1 A:ILE376 3.0 36.8 1.0 O28 A:4NA201 3.0 34.1 1.0 CD1 A:ILE373 3.2 49.7 1.0 C9 A:4NA201 3.2 32.9 1.0 CB A:HIS475 3.7 32.9 1.0 CG A:HIS475 3.7 33.2 1.0 ND1 A:HIS475 3.9 33.9 1.0 O A:GLY472 4.0 37.8 1.0 C6 A:4NA201 4.1 33.3 1.0 CG1 A:ILE376 4.2 35.7 1.0 C4 A:4NA201 4.2 32.3 1.0 CA A:GLY472 4.2 37.0 1.0 CG2 A:ILE376 4.3 36.0 1.0 CD2 A:HIS475 4.3 33.7 1.0 CG1 A:ILE373 4.5 49.4 1.0 CB A:ILE376 4.5 37.3 1.0 CE1 A:HIS475 4.6 33.2 1.0 C A:GLY472 4.6 37.6 1.0 C5 A:4NA201 4.6 33.9 1.0 C10 A:4NA201 4.7 32.1 1.0 NE2 A:HIS475 4.8 35.4 1.0 N A:LEU476 4.9 33.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol


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 Estrogen Receptor Beta Complexed with 1-Chloro-6-(4-Hydroxy-Phenyl)-Naphthalen-2-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:44.3 occ:1.00 CL27 B:4NA202 0.0 44.3 1.0 C2 B:4NA202 1.7 45.2 1.0 CD1 B:ILE376 2.4 47.3 1.0 C1 B:4NA202 2.7 45.4 1.0 C3 B:4NA202 2.8 45.0 1.0 O28 B:4NA202 3.0 46.3 1.0 CD2 B:HIS475 3.0 50.8 1.0 C9 B:4NA202 3.2 45.0 1.0 CG B:HIS475 3.5 50.3 1.0 O B:GLY472 3.5 45.7 1.0 CB B:HIS475 3.6 48.8 1.0 CG1 B:ILE376 3.7 45.0 1.0 CG1 B:ILE373 3.8 50.6 1.0 CA B:GLY472 3.9 46.0 1.0 CD1 B:ILE373 4.0 48.9 1.0 C6 B:4NA202 4.0 45.4 1.0 CG2 B:ILE376 4.0 44.7 1.0 C4 B:4NA202 4.1 44.4 1.0 C B:GLY472 4.1 46.3 1.0 CB B:ILE376 4.2 46.4 1.0 NE2 B:HIS475 4.2 51.3 1.0 C5 B:4NA202 4.6 45.4 1.0 C10 B:4NA202 4.6 43.2 1.0 O B:LYS471 4.6 46.8 1.0 ND1 B:HIS475 4.7 51.6 1.0 N B:LEU476 4.7 46.6 1.0 CA B:HIS475 4.9 48.4 1.0

R.E.Mewshaw, R.J.Edsall Jr., C.Yang, E.S.Manas, Z.B.Xu, R.A.Henderson, J.C.Keith Jr., H.A.Harris. Erbeta Ligands. 3. Exploiting Two Binding Orientations of the 2-Phenylnaphthalene Scaffold to Achieve Erbeta Selectivity J.Med.Chem. V. 48 3953 2005.
ISSN: ISSN 0022-2623
PubMed: 15943471
DOI: 10.1021/JM058173S