Iodine in PDB 5tmv: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate, PDB code: 5tmv 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)	46.23 / 2.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.390, 81.520, 58.360, 90.00, 110.61, 90.00
R / Rfree (%)	19.3 / 25.2

The binding sites of Iodine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate (pdb code 5tmv). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate, PDB code: 5tmv:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ A:I601 b:78.8 occ:0.84 I01 A:7FO601 0.0 78.8 0.8 C22 A:7FO601 2.1 50.7 0.8 C23 A:7FO601 2.9 51.8 0.8 C21 A:7FO601 3.0 46.3 0.8 O A:GLU419 3.3 64.7 1.0 C A:GLY420 3.6 75.0 1.0 ND1 A:HIS524 3.6 53.5 1.0 N A:MET421 3.8 71.3 1.0 CG A:HIS524 3.8 49.1 1.0 CB A:HIS524 3.8 45.0 1.0 CA A:GLY420 3.8 75.0 1.0 SD A:MET528 3.9 52.2 1.0 C A:GLU419 4.0 71.5 1.0 O A:GLY420 4.0 77.0 1.0 C24 A:7FO601 4.1 48.0 0.8 CG1 A:VAL418 4.2 69.3 1.0 N A:GLY420 4.2 77.4 1.0 C20 A:7FO601 4.2 46.5 0.8 CA A:MET421 4.3 63.2 1.0 CE1 A:HIS524 4.3 52.9 1.0 CD2 A:HIS524 4.5 50.4 1.0 O A:VAL418 4.6 67.8 1.0 CB A:MET421 4.6 63.6 1.0 CG A:MET528 4.7 53.4 1.0 C19 A:7FO601 4.7 46.8 0.8 C A:VAL418 4.8 69.3 1.0 NE2 A:HIS524 4.8 54.5 1.0 CB A:VAL418 4.9 70.2 1.0 CE A:MET528 4.9 54.1 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Obhs Analog, 4-Iodophenyl (1S,2R,4S)-5,6-Bis(4- Hydroxyphenyl)-7-Oxabicyclo[2.2.1]Hept-5-Ene-2-Sulfonate within 5.0Å range: probe atom residue distance (Å) B Occ B:I601 b:81.2 occ:0.80 I01 B:7FO601 0.0 81.2 0.8 C22 B:7FO601 2.1 48.8 0.8 C23 B:7FO601 3.0 45.8 0.8 C21 B:7FO601 3.0 46.1 0.8 O B:GLU419 3.2 0.8 1.0 CG1 B:VAL418 3.7 72.8 1.0 SD B:MET528 3.7 83.0 1.0 C B:GLY420 3.8 85.3 1.0 N B:MET421 3.9 83.2 1.0 CB B:HIS524 4.0 53.2 1.0 C B:GLU419 4.0 0.8 1.0 CA B:GLY420 4.1 91.7 1.0 O B:GLY420 4.1 83.2 1.0 CG B:HIS524 4.2 60.6 1.0 C24 B:7FO601 4.2 41.9 0.8 C20 B:7FO601 4.3 40.4 0.8 CA B:MET421 4.3 80.8 1.0 ND1 B:HIS524 4.4 65.4 1.0 CB B:MET421 4.5 82.5 1.0 N B:GLY420 4.5 99.1 1.0 CE B:MET528 4.6 81.9 1.0 CD2 B:HIS524 4.8 61.1 1.0 CG B:MET528 4.8 80.0 1.0 C19 B:7FO601 4.8 38.9 0.8 CB B:VAL418 4.8 77.0 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