Chlorine in PDB 5dwe: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol, PDB code: 5dwe was solved by J.C.Nwachukwu, N.J.Wright, 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)	32.81 / 1.92
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.767, 82.038, 58.456, 90.00, 110.69, 90.00
R / Rfree (%)	19.9 / 23.8

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol (pdb code 5dwe). 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 the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol, PDB code: 5dwe:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol


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 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:39.3 occ:1.00 CL1 A:5G5900 0.0 39.3 1.0 C01 A:5G5900 1.5 33.2 1.0 C02 A:5G5900 2.5 34.6 1.0 C06 A:5G5900 2.6 32.1 1.0 N01 A:5G5900 2.8 32.6 1.0 CE A:MET421 3.4 69.3 1.0 C03 A:5G5900 3.7 34.9 1.0 C05 A:5G5900 3.8 32.3 1.0 CZ A:PHE404 3.8 37.0 1.0 CE1 A:PHE404 4.0 35.3 1.0 C07 A:5G5900 4.0 30.1 1.0 CE1 A:PHE425 4.0 53.7 1.0 CD1 A:LEU428 4.2 39.8 1.0 C04 A:5G5900 4.3 34.0 1.0 SD A:MET421 4.4 95.3 1.0 CG2 A:ILE424 4.4 38.9 1.0 CD1 A:PHE425 4.5 51.8 1.0 CD1 A:LEU346 4.5 40.5 1.0 C15 A:5G5900 4.7 28.0 1.0 C08 A:5G5900 4.8 27.7 1.0 C09 A:5G5900 4.8 25.7 1.0 C14 A:5G5900 4.8 28.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol


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 2-Chloro-Substituted Triaryl-Imine Analog 4,4'-[(2- Chlorophenyl)Carbonimidoyl]Diphenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:43.7 occ:1.00 CL1 B:5G5901 0.0 43.7 1.0 C01 B:5G5901 1.6 37.0 1.0 C02 B:5G5901 2.5 38.0 1.0 C06 B:5G5901 2.6 36.8 1.0 N01 B:5G5901 2.9 35.8 1.0 CZ B:PHE404 3.5 38.4 1.0 CE1 B:PHE404 3.7 36.8 1.0 C03 B:5G5901 3.8 37.7 1.0 C05 B:5G5901 3.9 36.8 1.0 CD1 B:LEU428 4.0 34.4 1.0 CE1 B:PHE425 4.0 55.2 1.0 C07 B:5G5901 4.0 34.5 1.0 CE B:MET421 4.3 63.6 1.0 C04 B:5G5901 4.4 37.2 1.0 CD1 B:LEU346 4.4 41.1 1.0 CD1 B:PHE425 4.4 54.0 1.0 CG2 B:ILE424 4.4 38.0 1.0 CE2 B:PHE404 4.8 39.6 1.0 C19 B:5G5901 4.8 30.1 1.0 C08 B:5G5901 4.8 35.0 1.0 C14 B:5G5901 4.9 31.1 1.0 C13 B:5G5901 4.9 34.2 1.0 CZ B:PHE425 5.0 56.4 1.0 CD1 B:PHE404 5.0 37.3 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