Bromine in PDB 5tm8: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid, PDB code: 5tm8 was solved by J.C.Nwachukwu, R.Erumbi, S.Srinivasan, N.E.Bruno, J.Nowak, T.Izard, 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)	47.56 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.444, 82.511, 59.029, 90.00, 111.09, 90.00
R / Rfree (%)	19 / 22.2

The binding sites of Bromine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid (pdb code 5tm8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid, PDB code: 5tm8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:70.5 occ:0.78 BR1 A:7K6601 0.0 70.5 0.8 C13 A:7K6601 1.9 68.4 0.8 C14 A:7K6601 2.8 67.5 0.8 C12 A:7K6601 2.8 66.6 0.8 O A:GLU419 3.1 78.7 1.0 CG1 A:VAL418 3.8 83.8 1.0 N A:MET421 3.9 73.5 1.0 C A:GLY420 3.9 74.3 1.0 C15 A:7K6601 4.1 66.2 0.8 C11 A:7K6601 4.1 65.6 0.8 C A:GLU419 4.1 81.6 1.0 ND1 A:HIS524 4.1 67.2 1.0 CB A:HIS524 4.1 55.6 1.0 CA A:GLY420 4.1 78.0 1.0 CG A:HIS524 4.2 61.7 1.0 SD A:MET528 4.2 87.4 1.0 O A:GLY420 4.3 72.5 1.0 CB A:MET421 4.3 73.1 1.0 CA A:MET421 4.3 71.7 1.0 CG A:MET528 4.5 78.1 1.0 N A:GLY420 4.5 80.1 1.0 C10 A:7K6601 4.6 64.1 0.8 O A:VAL418 4.8 81.7 1.0 CE1 A:HIS524 4.8 69.4 1.0 C A:VAL418 5.0 83.6 1.0 CG A:MET421 5.0 76.1 1.0 CB A:VAL418 5.0 82.5 1.0 CD2 A:HIS524 5.0 62.0 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs-Asc Compound, 7-(4-((1R,4S,6R)-6-((4- Bromophenoxy)Sulfonyl)-3-(4-Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-2- En-2-Yl)Phenoxy)Heptanoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:63.6 occ:0.81 BR1 B:7K6601 0.0 63.6 0.8 C13 B:7K6601 1.9 58.4 0.8 C12 B:7K6601 2.8 55.9 0.8 C14 B:7K6601 2.8 55.4 0.8 O B:GLU419 3.0 68.0 1.0 C B:GLY420 3.7 62.3 1.0 CG1 B:VAL418 3.8 66.4 1.0 N B:MET421 3.8 58.5 1.0 C B:GLU419 3.8 72.0 1.0 ND1 B:HIS524 3.9 65.8 1.0 CA B:GLY420 3.9 65.0 1.0 C11 B:7K6601 4.1 55.6 0.8 C15 B:7K6601 4.1 56.0 0.8 O B:GLY420 4.1 61.3 1.0 CG B:HIS524 4.1 61.9 1.0 CB B:HIS524 4.2 61.7 1.0 N B:GLY420 4.3 69.5 1.0 CA B:MET421 4.3 53.9 1.0 SD B:MET528 4.3 80.1 1.0 CB B:MET421 4.4 53.7 1.0 CE1 B:HIS524 4.6 66.8 1.0 CE B:MET528 4.6 84.1 1.0 C10 B:7K6601 4.6 53.2 0.8 O B:VAL418 4.7 66.2 1.0 C B:VAL418 4.8 72.0 1.0 N B:GLU419 4.9 77.3 1.0 CD2 B:HIS524 4.9 61.6 1.0 CB B:VAL418 5.0 66.9 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