Chlorine in PDB 5tm9: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid, PDB code: 5tm9 was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.94 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.879, 81.985, 61.799, 90.00, 116.17, 90.00
R / Rfree (%)	19.6 / 23.7

The binding sites of Chlorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid (pdb code 5tm9). 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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid, PDB code: 5tm9:
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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:95.9 occ:0.89 CL1 A:7KL602 0.0 95.9 0.9 C6 A:7KL602 1.6 94.5 0.9 C5 A:7KL602 2.6 93.1 0.9 C7 A:7KL602 2.6 93.8 0.9 C4 A:7KL602 3.8 93.1 0.9 C21 A:7KL602 3.8 92.2 0.9 C15 A:7KL604 3.9 70.3 0.3 C15 A:7KL603 3.9 70.2 0.7 CL1 A:7KL604 4.0 88.4 0.3 CZ A:PHE337 4.1 59.8 1.0 C14 A:7KL604 4.3 70.4 0.3 C14 A:7KL603 4.3 70.3 0.7 CE1 A:PHE337 4.3 55.5 1.0 C3 A:7KL602 4.3 92.7 0.9 C5 A:7KL603 4.5 88.5 0.7 C17 A:7KL602 4.6 78.5 0.9 C4 A:7KL603 4.7 88.5 0.7 C16 A:7KL602 4.8 78.4 0.9 NE2 A:GLN414 4.9 73.7 1.0 C6 A:7KL604 4.9 89.2 0.3 O03 A:7KL602 4.9 89.9 0.9 C18 A:7KL602 4.9 79.8 0.9

Chlorine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:90.3 occ:0.70 CL1 A:7KL603 0.0 90.3 0.7 C4 A:7KL604 1.1 89.4 0.3 C5 A:7KL604 1.2 88.9 0.3 C6 A:7KL603 1.5 89.1 0.7 C7 A:7KL603 2.4 88.3 0.7 C5 A:7KL603 2.5 88.5 0.7 C3 A:7KL604 2.5 88.3 0.3 C6 A:7KL604 2.6 89.2 0.3 C21 A:7KL604 3.4 84.8 0.3 C7 A:7KL604 3.5 87.8 0.3 C21 A:7KL603 3.7 84.6 0.7 CL1 A:7KL604 3.7 88.4 0.3 C4 A:7KL603 3.7 88.5 0.7 CB A:GLN414 3.8 68.5 1.0 NE2 A:GLN414 3.8 73.7 1.0 CG A:GLN414 4.0 72.0 1.0 CD1 A:PHE337 4.1 56.9 1.0 C3 A:7KL603 4.1 88.0 0.7 C15 A:7KL602 4.2 78.8 0.9 CE A:MET342 4.2 66.5 1.0 CE1 A:PHE337 4.2 55.5 1.0 O A:HOH750 4.3 0.2 1.0 CD A:GLN414 4.3 71.8 1.0 C19 A:7KL602 4.4 78.4 0.9 O A:GLN414 4.5 66.8 1.0 CA A:GLN414 4.5 69.7 1.0 CD2 A:LEU410 4.6 45.7 1.0 C16 A:7KL602 4.7 78.4 0.9 O03 A:7KL604 4.7 80.9 0.3 O03 A:7KL603 4.7 80.9 0.7 C A:GLN414 4.9 66.5 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl604 b:88.4 occ:0.30 CL1 A:7KL604 0.0 88.4 0.3 C4 A:7KL603 1.2 88.5 0.7 C5 A:7KL603 1.3 88.5 0.7 C6 A:7KL604 1.5 89.2 0.3 C7 A:7KL604 2.4 87.8 0.3 C5 A:7KL604 2.5 88.9 0.3 C3 A:7KL603 2.6 88.0 0.7 C6 A:7KL603 2.7 89.1 0.7 C15 A:7KL604 3.1 70.3 0.3 C15 A:7KL603 3.1 70.2 0.7 C14 A:7KL604 3.4 70.4 0.3 C14 A:7KL603 3.4 70.3 0.7 C21 A:7KL603 3.5 84.6 0.7 C7 A:7KL603 3.5 88.3 0.7 C16 A:7KL603 3.7 68.9 0.7 C16 A:7KL604 3.7 69.0 0.3 CL1 A:7KL603 3.7 90.3 0.7 C21 A:7KL604 3.7 84.8 0.3 CD2 A:LEU410 3.7 45.7 1.0 C4 A:7KL604 3.8 89.4 0.3 NE2 A:GLN414 3.8 73.7 1.0 CL1 A:7KL602 4.0 95.9 0.9 C19 A:7KL604 4.1 69.1 0.3 C19 A:7KL603 4.1 68.8 0.7 CE1 A:PHE337 4.2 55.5 1.0 C3 A:7KL604 4.2 88.3 0.3 C08 A:7KL604 4.3 72.2 0.3 C08 A:7KL603 4.3 72.1 0.7 CD1 A:LEU408 4.4 48.8 1.0 C17 A:7KL604 4.5 70.4 0.3 C17 A:7KL603 4.5 70.3 0.7 C18 A:7KL603 4.7 70.3 0.7 C18 A:7KL604 4.7 70.5 0.3 O03 A:7KL604 4.8 80.9 0.3 O03 A:7KL603 4.8 80.9 0.7 CD A:GLN414 4.8 71.8 1.0 CZ A:PHE337 4.9 59.8 1.0 C04 A:7KL603 5.0 74.2 0.7 C04 A:7KL604 5.0 73.8 0.3

Chlorine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid


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 with the Obhs-Asc Analog, (E)-3-(4-((1R,4S,6R)-6-((3- Chlorophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept- 2-En-2-Yl)Phenyl)Acrylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:0.8 occ:0.87 CL1 B:7KL601 0.0 0.8 0.9 C6 B:7KL601 1.7 0.2 0.9 C5 B:7KL601 2.7 0.8 0.9 C7 B:7KL601 2.7 0.9 0.9 CE B:MET343 3.6 78.9 1.0 SD B:MET343 3.8 83.2 1.0 C4 B:7KL601 4.0 0.1 0.9 SD B:MET528 4.0 0.5 1.0 C21 B:7KL601 4.0 0.5 0.9 CG1 B:VAL418 4.1 96.4 1.0 CG B:MET343 4.4 78.2 1.0 CB B:HIS524 4.4 69.2 1.0 C3 B:7KL601 4.5 0.9 0.9 CB B:MET528 4.5 0.2 1.0 O B:HIS524 4.6 61.5 1.0 CG B:MET528 4.7 0.3 1.0 CE B:MET528 4.8 0.9 1.0 O B:GLU419 4.9 0.3 1.0 C B:HIS524 5.0 60.4 1.0

J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, N.J.Wright, F.Minutolo, E.S.Rangarajan, T.Izard, X.Q.Yao, B.J.Grant, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles. Systems Structural Biology Analysis of Ligand Effects on Er Alpha Predicts Cellular Response to Environmental Estrogens and Anti-Hormone Therapies. Cell Chem Biol V. 24 35 2017.
ISSN: ESSN 2451-9456
PubMed: 28042045
DOI: 10.1016/J.CHEMBIOL.2016.11.014