Chlorine in PDB 5dwi: Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol, PDB code: 5dwi 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)	46.40 / 2.43
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.835, 82.686, 58.387, 90.00, 110.42, 90.00
R / Rfree (%)	18.9 / 23.1

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol (pdb code 5dwi). 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 Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol, PDB code: 5dwi:
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 Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol


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 Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:55.5 occ:1.00 CL1 A:5G3900 0.0 55.5 1.0 C17 A:5G3900 1.7 46.2 1.0 C19 A:5G3900 2.7 47.0 1.0 C16 A:5G3900 2.7 45.2 1.0 N15 A:5G3900 3.0 45.7 1.0 CE A:MET421 3.6 0.8 1.0 CD1 A:LEU428 3.9 49.1 1.0 C06 A:5G3900 3.9 45.6 1.0 CZ A:PHE404 4.0 59.5 1.0 C20 A:5G3900 4.0 46.9 1.0 C22 A:5G3900 4.0 45.8 1.0 CE1 A:PHE404 4.0 56.2 1.0 O14 A:5G3900 4.2 47.9 1.0 CE1 A:PHE425 4.2 78.9 1.0 CG2 A:ILE424 4.5 62.1 1.0 SD A:MET421 4.5 0.4 1.0 CD1 A:PHE425 4.5 77.5 1.0 C21 A:5G3900 4.5 46.9 1.0 C07 A:5G3900 4.8 45.0 1.0 CE A:MET388 4.8 39.1 1.0 C13 A:5G3900 4.9 45.1 1.0 CD1 A:LEU346 4.9 61.5 1.0 C05 A:5G3900 4.9 45.9 1.0 C04 A:5G3900 4.9 47.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain in Complex with A Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol


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 Resorcinyl 2-Chloro-Substituted Diaryl-Imine Analog 4-[(E)- [(2-Chlorophenyl)Imino](4-Hydroxyphenyl)Methyl]Benzene-1,3-Diol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl901 b:59.8 occ:1.00 CL1 B:5G3901 0.0 59.8 1.0 C17 B:5G3901 1.7 55.2 1.0 C19 B:5G3901 2.7 55.5 1.0 C16 B:5G3901 2.7 54.8 1.0 N15 B:5G3901 3.0 54.6 1.0 CE B:MET421 3.5 0.6 1.0 C06 B:5G3901 3.8 52.8 1.0 CD1 B:LEU428 3.9 41.0 1.0 CZ B:PHE404 4.0 53.3 1.0 C20 B:5G3901 4.0 55.7 1.0 CE1 B:PHE404 4.0 51.9 1.0 C22 B:5G3901 4.0 54.3 1.0 CE1 B:PHE425 4.0 80.1 1.0 CG2 B:ILE424 4.2 57.8 1.0 O14 B:5G3901 4.2 54.5 1.0 CD1 B:PHE425 4.4 78.8 1.0 SD B:MET421 4.4 0.8 1.0 C21 B:5G3901 4.5 55.6 1.0 CD1 B:LEU346 4.7 56.7 1.0 C07 B:5G3901 4.7 52.3 1.0 C05 B:5G3901 4.7 50.8 1.0 C04 B:5G3901 4.7 50.8 1.0 C13 B:5G3901 4.9 52.6 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