Iodine in PDB 5ei1: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol, PDB code: 5ei1 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)	46.43 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.737, 82.484, 58.308, 90.00, 110.80, 90.00
R / Rfree (%)	17.8 / 22.8

The binding sites of Iodine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol (pdb code 5ei1). 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 Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol, PDB code: 5ei1:
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 Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol


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 Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ A:I900 b:0.4 occ:0.88 I16 A:5OR900 0.0 0.4 0.9 C15 A:5OR900 2.0 26.2 0.9 N14 A:5OR900 2.9 27.1 0.9 C06 A:5OR900 3.1 22.9 0.9 C04 A:5OR900 3.2 20.7 0.9 C13 A:5OR900 3.2 25.6 0.9 C05 A:5OR900 3.5 20.6 0.9 O A:LEU346 3.6 28.0 1.0 CB A:ALA350 3.7 21.9 1.0 C A:LEU346 3.9 28.9 1.0 C08 A:5OR900 4.0 24.4 0.9 N A:THR347 4.1 28.8 1.0 N07 A:5OR900 4.1 22.5 0.9 CA A:THR347 4.1 28.6 1.0 CB A:LEU346 4.2 36.1 1.0 C03 A:5OR900 4.3 20.1 0.9 CG2 A:THR347 4.5 27.9 1.0 C11 A:5OR900 4.6 26.2 0.9 CA A:LEU346 4.6 31.9 1.0 C17 A:5OR900 4.8 18.3 0.9 CG A:LEU346 4.9 38.1 1.0 CB A:THR347 4.9 27.9 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 Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol


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 Imidazopyridine Derivative 2-(4-Hydroxyphenyl)-3- Iodanyl-Imidazo[1,2-A]Pyridin-6-Ol within 5.0Å range: probe atom residue distance (Å) B Occ B:I901 b:0.4 occ:0.83 I16 B:5OR901 0.0 0.4 0.8 C15 B:5OR901 2.1 29.5 0.8 N14 B:5OR901 2.9 30.5 0.8 C06 B:5OR901 3.1 27.6 0.8 C13 B:5OR901 3.2 31.3 0.8 C04 B:5OR901 3.3 22.3 0.8 C05 B:5OR901 3.6 24.2 0.8 CB B:ALA350 3.9 32.9 1.0 O B:LEU346 3.9 39.3 1.0 C08 B:5OR901 4.0 30.5 0.8 C B:LEU346 4.1 41.3 1.0 N07 B:5OR901 4.1 28.4 0.8 CA B:THR347 4.2 43.5 1.0 N B:THR347 4.3 43.4 1.0 CG2 B:THR347 4.3 47.0 1.0 C03 B:5OR901 4.5 20.7 0.8 CB B:LEU346 4.5 41.1 1.0 C11 B:5OR901 4.5 33.7 0.8 CB B:THR347 4.9 46.5 1.0 C17 B:5OR901 4.9 21.4 0.8 CA B:LEU346 4.9 41.2 1.0 CD1 B:LEU525 4.9 46.5 1.0 CD1 B:LEU384 5.0 28.6 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