Bromine in PDB 5tnb: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate, PDB code: 5tnb was solved by J.C.Nwachukwu, N.Sharma, K.E.Carlson, S.Srinivasan, A.Sharma, 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)	46.64 / 2.08
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	53.549, 58.627, 94.304, 86.50, 75.02, 62.83
R / Rfree (%)	18.8 / 21.8

The binding sites of Bromine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate (pdb code 5tnb). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate, PDB code: 5tnb:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


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 (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Br601 b:0.8 occ:0.84 BR A:7EB601 0.0 0.8 0.8 C26 A:7EB601 1.9 88.4 0.8 C27 A:7EB601 2.8 89.3 0.8 C25 A:7EB601 2.8 87.8 0.8 CD1 A:PHE425 3.4 60.1 1.0 CE1 A:PHE425 4.0 61.6 1.0 C28 A:7EB601 4.1 89.4 0.8 C24 A:7EB601 4.1 88.2 0.8 CZ A:PHE404 4.1 33.1 1.0 CE A:MET342 4.1 90.6 1.0 CE2 A:PHE404 4.5 33.6 1.0 CG A:PHE425 4.5 58.5 1.0 SD A:MET342 4.5 88.5 1.0 C23 A:7EB601 4.6 89.2 0.8 CB A:PHE425 4.7 52.8 1.0 CD1 A:LEU410 4.9 48.9 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


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 (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Br601 b:0.4 occ:0.87 BR B:7EB601 0.0 0.4 0.9 C26 B:7EB601 1.9 91.4 0.9 C27 B:7EB601 2.8 91.8 0.9 C25 B:7EB601 2.8 91.2 0.9 CD1 B:PHE425 3.5 52.5 1.0 CE1 B:PHE425 4.0 53.6 1.0 C24 B:7EB601 4.1 91.5 0.9 C28 B:7EB601 4.1 91.4 0.9 CB B:MET421 4.1 66.3 1.0 CE B:MET342 4.2 88.5 1.0 CZ B:PHE404 4.4 40.5 1.0 CA B:GLY415 4.4 72.1 1.0 SD B:MET342 4.6 0.6 1.0 O B:MET421 4.6 57.4 1.0 CG B:PHE425 4.6 50.9 1.0 C23 B:7EB601 4.6 91.6 0.9 CB B:PHE425 4.9 45.5 1.0 CE2 B:PHE404 4.9 42.9 1.0 CD1 B:LEU346 4.9 52.0 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ C:Br601 b:1.0 occ:0.95 BR C:7EB601 0.0 1.0 1.0 C26 C:7EB601 1.9 0.2 1.0 C25 C:7EB601 2.8 0.8 1.0 C27 C:7EB601 2.8 0.4 1.0 CD1 C:PHE425 3.4 57.2 1.0 O C:HOH780 3.7 52.3 1.0 CE C:MET342 3.8 56.7 1.0 CE1 C:PHE425 3.9 57.9 1.0 C24 C:7EB601 4.1 0.6 1.0 C28 C:7EB601 4.1 0.4 1.0 CZ C:PHE404 4.3 34.9 1.0 SD C:MET342 4.4 71.6 1.0 CG C:PHE425 4.5 56.4 1.0 CE2 C:PHE404 4.6 36.3 1.0 O C:HOH812 4.6 57.7 1.0 C23 C:7EB601 4.6 0.2 1.0 CB C:PHE425 4.8 51.3 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S,L536S) in Complex with the Obhs-Bsc, 4-Bromophenyl (1R,2R,4S)-6-(4-(2- (Dimethylamino)Ethoxy)Phenyl)-5-(4-Hydroxyphenyl)-7- Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ D:Br601 b:0.6 occ:0.87 BR D:7EB601 0.0 0.6 0.9 C26 D:7EB601 1.9 75.8 0.9 C27 D:7EB601 2.8 75.9 0.9 C25 D:7EB601 2.8 75.7 0.9 CE D:MET342 3.6 0.6 1.0 SD D:MET342 3.7 0.8 1.0 CD1 D:PHE425 3.9 57.9 1.0 C28 D:7EB601 4.1 75.6 0.9 C24 D:7EB601 4.1 75.8 0.9 CA D:GLY415 4.2 89.3 1.0 CE1 D:PHE425 4.3 59.7 1.0 CB D:MET421 4.4 80.0 1.0 CD2 D:LEU410 4.6 57.0 1.0 C23 D:7EB601 4.6 76.6 0.9 CD1 D:LEU346 4.8 49.2 1.0 CZ D:PHE404 4.9 37.5 1.0

N.Sharma, K.E.Carlson, J.C.Nwachukwu, S.Srinivasan, A.Sharma, K.W.Nettles, J.A.Katzenellenbogen. Exploring the Structural Compliancy Versus Specificity of the Estrogen Receptor Using Isomeric Three-Dimensional Ligands. Acs Chem. Biol. V. 12 494 2017.
ISSN: ESSN 1554-8937
PubMed: 28032978
DOI: 10.1021/ACSCHEMBIO.6B00918