Chlorine in PDB 5egv: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol, PDB code: 5egv 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)	46.85 / 2.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.510, 81.990, 58.620, 90.00, 110.60, 90.00
R / Rfree (%)	21.9 / 27.6

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol (pdb code 5egv). 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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol, PDB code: 5egv:
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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol


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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:48.1 occ:1.00 CL1 A:5OS900 0.0 48.1 1.0 C17 A:5OS900 1.7 40.6 1.0 C16 A:5OS900 2.5 39.8 1.0 C11 A:5OS900 2.7 48.5 1.0 C09 A:5OS900 2.9 61.5 1.0 C10 A:5OS900 3.0 58.6 1.0 O A:LEU387 3.3 43.4 1.0 C A:LEU387 3.6 34.4 1.0 C14 A:5OS900 3.8 43.6 1.0 CA A:MET388 3.9 35.8 1.0 N A:MET388 3.9 33.8 1.0 CG A:MET388 3.9 30.5 1.0 C12 A:5OS900 3.9 49.1 1.0 CB A:LEU391 3.9 33.3 1.0 CB A:LEU387 3.9 26.7 1.0 O08 A:5OS900 4.0 63.0 1.0 CG A:LEU391 4.1 29.4 1.0 CL2 A:5OS900 4.1 72.0 1.0 C06 A:5OS900 4.2 64.1 1.0 C13 A:5OS900 4.3 50.1 1.0 CA A:LEU387 4.4 39.6 1.0 CB A:MET388 4.5 37.6 1.0 C07 A:5OS900 4.7 64.9 1.0 O15 A:5OS900 4.8 44.6 1.0 CD1 A:LEU391 4.9 29.8 1.0 CD1 A:LEU384 4.9 40.8 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol


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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl900 b:72.0 occ:1.00 CL2 A:5OS900 0.0 72.0 1.0 C19 A:5OS900 1.7 46.9 1.0 C21 A:5OS900 2.6 41.8 1.0 C05 A:5OS900 2.6 61.0 1.0 C06 A:5OS900 2.9 64.1 1.0 C10 A:5OS900 3.1 58.6 1.0 C11 A:5OS900 3.1 48.5 1.0 C12 A:5OS900 3.6 49.1 1.0 C17 A:5OS900 3.6 40.6 1.0 CD1 A:LEU384 3.7 40.8 1.0 C07 A:5OS900 3.8 64.9 1.0 C02 A:5OS900 3.8 41.2 1.0 C04 A:5OS900 3.9 59.1 1.0 CB A:ALA350 4.0 44.8 1.0 C09 A:5OS900 4.1 61.5 1.0 CL1 A:5OS900 4.1 48.1 1.0 CD1 A:LEU387 4.2 33.4 1.0 C13 A:5OS900 4.3 50.1 1.0 C03 A:5OS900 4.3 49.9 1.0 C16 A:5OS900 4.4 39.8 1.0 O08 A:5OS900 4.4 63.0 1.0 CZ3 A:TRP383 4.5 34.6 1.0 CD2 A:LEU525 4.6 42.7 1.0 C14 A:5OS900 4.7 43.6 1.0 CD1 A:LEU525 4.9 47.9 1.0 O01 A:5OS900 4.9 38.5 1.0 CH2 A:TRP383 5.0 30.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol


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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl900 b:70.7 occ:1.00 CL1 B:5OS900 0.0 70.7 1.0 C17 B:5OS900 1.7 36.9 1.0 C16 B:5OS900 2.5 37.3 1.0 C11 B:5OS900 2.6 41.4 1.0 C09 B:5OS900 2.9 46.7 1.0 C10 B:5OS900 3.0 46.2 1.0 CG B:MET388 3.6 22.1 1.0 C B:LEU387 3.6 32.5 1.0 CB B:LEU387 3.7 20.3 1.0 N B:MET388 3.7 28.8 1.0 O B:LEU387 3.7 43.5 1.0 C14 B:5OS900 3.8 49.1 1.0 CA B:MET388 3.8 33.5 1.0 C12 B:5OS900 3.9 49.7 1.0 O08 B:5OS900 4.0 50.1 1.0 C06 B:5OS900 4.1 50.1 1.0 CL2 B:5OS900 4.1 60.0 1.0 C13 B:5OS900 4.3 55.6 1.0 CA B:LEU387 4.3 21.3 1.0 CB B:MET388 4.3 21.2 1.0 CB B:LEU391 4.4 35.4 1.0 CD1 B:LEU384 4.4 23.6 1.0 C07 B:5OS900 4.6 49.9 1.0 CG B:LEU391 4.7 38.4 1.0 O B:LEU384 4.8 46.0 1.0 O15 B:5OS900 4.8 45.1 1.0 CD1 B:LEU387 4.9 29.0 1.0 CG B:LEU387 4.9 21.0 1.0 CE B:MET388 5.0 25.3 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol


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 (Y537S) in Complex the 3,4-Diaryl-Furan Derivative 3-Chloranyl-4-[4-(2- Chloranyl-4-Oxidanyl-Phenyl)Furan-3-Yl]Phenol within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl900 b:60.0 occ:1.00 CL2 B:5OS900 0.0 60.0 1.0 C19 B:5OS900 1.7 50.7 1.0 C21 B:5OS900 2.6 54.8 1.0 C05 B:5OS900 2.6 50.8 1.0 C06 B:5OS900 2.9 50.1 1.0 C10 B:5OS900 3.2 46.2 1.0 C11 B:5OS900 3.4 41.4 1.0 CD1 B:LEU384 3.5 23.6 1.0 C07 B:5OS900 3.8 49.9 1.0 C17 B:5OS900 3.8 36.9 1.0 C02 B:5OS900 3.8 54.1 1.0 C04 B:5OS900 3.9 46.9 1.0 C12 B:5OS900 4.0 49.7 1.0 CB B:ALA350 4.1 38.7 1.0 CL1 B:5OS900 4.1 70.7 1.0 C09 B:5OS900 4.2 46.7 1.0 CZ3 B:TRP383 4.3 26.8 1.0 CD1 B:LEU387 4.3 29.0 1.0 C03 B:5OS900 4.4 50.7 1.0 O08 B:5OS900 4.4 50.1 1.0 CD2 B:LEU525 4.5 42.2 1.0 CH2 B:TRP383 4.6 27.5 1.0 C16 B:5OS900 4.7 37.3 1.0 CD1 B:LEU525 4.7 31.5 1.0 C13 B:5OS900 4.8 55.6 1.0 O01 B:5OS900 4.9 48.0 1.0 CG B:LEU384 4.9 26.9 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