Iodine in PDB 2pin: Thyroid Receptor Beta in Complex with Inhibitor

The structure of Thyroid Receptor Beta in Complex with Inhibitor, PDB code: 2pin was solved by E.Estebanez-Perpina, N.Jouravel, J.D.Baxter, L.R.Guy, P.Webb, R.J.Fletterick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	55.130, 92.870, 58.350, 90.00, 109.65, 90.00
R / Rfree (%)	21.6 / 25.6

The binding sites of Iodine atom in the Thyroid Receptor Beta in Complex with Inhibitor (pdb code 2pin). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 6 binding sites of Iodine where determined in the Thyroid Receptor Beta in Complex with Inhibitor, PDB code: 2pin:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6;

Iodine binding site 1 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I500 b:21.4 occ:1.00 I1 A:4HY500 0.0 21.4 1.0 C5 A:4HY500 2.1 23.1 1.0 C7 A:4HY500 3.1 23.7 1.0 C3 A:4HY500 3.1 20.8 1.0 O2 A:4HY500 3.3 27.3 1.0 O A:PHE272 3.3 23.2 1.0 CD1 A:ILE276 3.7 23.7 1.0 C2 A:4HY500 3.8 28.2 1.0 CG1 A:ILE275 3.9 22.8 1.0 CA A:ILE276 4.0 22.1 1.0 C A:PHE272 4.0 24.7 1.0 C4 A:4HY500 4.1 31.1 1.0 CD1 A:LEU330 4.1 26.2 1.0 N A:ILE276 4.2 21.2 1.0 CD1 A:ILE275 4.3 19.7 1.0 O A:ILE275 4.3 23.2 1.0 CA A:PHE272 4.3 25.8 1.0 C A:ILE275 4.4 22.9 1.0 CB A:ILE276 4.4 22.9 1.0 C9 A:4HY500 4.4 24.1 1.0 CB A:PHE272 4.4 26.0 1.0 C1 A:4HY500 4.4 21.9 1.0 C12 A:4HY500 4.6 28.9 1.0 CG1 A:ILE276 4.7 23.2 1.0 CD2 A:PHE272 4.7 28.3 1.0 CB A:LEU330 4.8 26.3 1.0 C11 A:4HY500 4.9 20.9 1.0

Iodine binding site 2 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I500 b:42.8 occ:1.00 I2 A:4HY500 0.0 42.8 1.0 C6 A:4HY500 2.1 33.0 1.0 C4 A:4HY500 3.0 31.1 1.0 C8 A:4HY500 3.1 31.0 1.0 O1 A:4HY500 3.2 31.3 1.0 CE1 A:PHE269 3.8 24.0 1.0 CD1 A:PHE269 3.8 25.4 1.0 O A:GLY344 4.0 29.5 1.0 CB A:PHE272 4.0 26.0 1.0 CD1 A:PHE272 4.2 28.9 1.0 C2 A:4HY500 4.3 28.2 1.0 SD A:MET442 4.3 37.0 1.0 C10 A:4HY500 4.4 29.6 1.0 CG A:PHE272 4.4 27.5 1.0 CE A:MET442 4.5 37.2 1.0 CG A:LEU346 4.6 31.8 1.0 C A:GLY344 4.7 29.8 1.0 CA A:GLY345 4.7 30.4 1.0 CD2 A:LEU346 4.8 31.1 1.0 C A:GLY345 4.8 31.4 1.0 N A:LEU346 4.9 31.5 1.0 CZ A:PHE269 4.9 24.4 1.0 C12 A:4HY500 4.9 28.9 1.0 CG2 A:THR273 4.9 20.7 1.0 CG A:PHE269 5.0 26.4 1.0 N A:GLY345 5.0 29.7 1.0

Iodine binding site 3 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:I500 b:24.1 occ:1.00 I3 A:4HY500 0.0 24.1 1.0 C9 A:4HY500 2.1 24.1 1.0 C7 A:4HY500 3.1 23.7 1.0 C11 A:4HY500 3.1 20.9 1.0 O2 A:4HY500 3.2 27.3 1.0 CD1 A:ILE353 3.6 14.7 1.0 C2 A:4HY500 3.8 28.2 1.0 C12 A:4HY500 3.9 28.9 1.0 CB A:ALA317 4.1 11.4 1.0 CD1 A:LEU346 4.2 31.8 1.0 CD2 A:LEU330 4.4 24.9 1.0 C1 A:4HY500 4.4 21.9 1.0 C5 A:4HY500 4.4 23.1 1.0 CA A:SER314 4.6 17.0 1.0 CD2 A:LEU341 4.6 29.4 1.0 CE A:MET310 4.6 24.2 1.0 CG2 A:ILE353 4.7 21.9 1.0 OG A:SER314 4.7 19.6 1.0 CD1 A:LEU341 4.8 29.7 1.0 O A:MET313 4.9 15.6 1.0 C4 A:4HY500 4.9 31.1 1.0 C3 A:4HY500 4.9 20.8 1.0 CG1 A:ILE353 4.9 20.6 1.0 N A:SER314 5.0 18.1 1.0

Iodine binding site 4 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:I500 b:24.6 occ:1.00 I1 B:4HY500 0.0 24.6 1.0 C5 B:4HY500 2.1 24.6 1.0 C7 B:4HY500 3.1 24.3 1.0 C3 B:4HY500 3.1 25.1 1.0 O2 B:4HY500 3.3 25.7 1.0 O B:PHE272 3.3 31.1 1.0 CD1 B:ILE276 3.7 34.5 1.0 C2 B:4HY500 3.7 23.8 1.0 CG1 B:ILE275 4.0 33.4 1.0 CA B:ILE276 4.1 29.9 1.0 C B:PHE272 4.2 30.9 1.0 O B:ILE275 4.2 33.1 1.0 C4 B:4HY500 4.2 25.4 1.0 CD1 B:LEU330 4.2 25.2 1.0 CB B:ILE276 4.3 31.5 1.0 N B:ILE276 4.3 30.7 1.0 C B:ILE275 4.3 32.0 1.0 C9 B:4HY500 4.4 24.5 1.0 CD1 B:ILE275 4.4 32.9 1.0 C1 B:4HY500 4.4 25.5 1.0 C12 B:4HY500 4.4 23.0 1.0 CA B:PHE272 4.5 30.8 1.0 CB B:PHE272 4.6 30.9 1.0 CG1 B:ILE276 4.6 32.7 1.0 CB B:LEU330 4.7 25.0 1.0 CD2 B:PHE272 4.9 32.3 1.0 C11 B:4HY500 4.9 23.8 1.0 OD1 B:ASN331 5.0 32.9 1.0

Iodine binding site 5 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:I500 b:34.5 occ:1.00 I2 B:4HY500 0.0 34.5 1.0 C6 B:4HY500 2.1 27.3 1.0 C4 B:4HY500 3.0 25.4 1.0 C8 B:4HY500 3.1 25.8 1.0 O1 B:4HY500 3.2 28.1 1.0 O B:GLY344 3.6 27.2 1.0 CD1 B:PHE269 3.9 36.4 1.0 CD1 B:PHE272 3.9 31.7 1.0 CB B:PHE272 4.0 30.9 1.0 C B:GLY344 4.1 28.7 1.0 CE1 B:PHE269 4.1 35.8 1.0 CA B:GLY345 4.3 28.2 1.0 CG B:PHE272 4.3 32.2 1.0 C2 B:4HY500 4.3 23.8 1.0 C10 B:4HY500 4.4 24.2 1.0 CG B:LEU346 4.4 27.5 1.0 CD2 B:LEU346 4.4 28.2 1.0 N B:GLY345 4.4 28.9 1.0 C B:GLY345 4.5 28.0 1.0 N B:LEU346 4.5 27.8 1.0 SD B:MET442 4.8 39.0 1.0 CE1 B:PHE272 4.9 32.7 1.0 C12 B:4HY500 4.9 23.0 1.0

Iodine binding site 6 out of 6 in the Thyroid Receptor Beta in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Thyroid Receptor Beta in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:I500 b:24.7 occ:1.00 I3 B:4HY500 0.0 24.7 1.0 C9 B:4HY500 2.1 24.5 1.0 C7 B:4HY500 3.1 24.3 1.0 C11 B:4HY500 3.1 23.8 1.0 O2 B:4HY500 3.2 25.7 1.0 CD1 B:ILE353 3.6 14.4 1.0 C2 B:4HY500 3.8 23.8 1.0 C12 B:4HY500 4.0 23.0 1.0 CD1 B:LEU346 4.2 25.8 1.0 CB B:ALA317 4.2 17.1 1.0 CA B:SER314 4.4 19.3 1.0 C1 B:4HY500 4.4 25.5 1.0 C5 B:4HY500 4.4 24.6 1.0 CD2 B:LEU341 4.5 26.5 1.0 OG B:SER314 4.5 22.8 1.0 CD2 B:LEU330 4.6 24.1 1.0 CG2 B:ILE353 4.8 17.7 1.0 N B:SER314 4.8 18.4 1.0 O B:MET313 4.8 19.5 1.0 CD1 B:LEU341 4.9 25.3 1.0 C4 B:4HY500 4.9 25.4 1.0 CG1 B:ILE353 4.9 19.0 1.0 C3 B:4HY500 4.9 25.1 1.0 CB B:SER314 5.0 19.6 1.0 CE1 B:HIS435 5.0 42.0 1.0

E.Estebanez-Perpina, L.A.Arnold, N.Jouravel, M.Togashi, J.Blethrow, E.Mar, P.Nguyen, K.J.Phillips, J.D.Baxter, P.Webb, R.K.Guy, R.J.Fletterick. Structural Insight Into the Mode of Action of A Direct Inhibitor of Coregulator Binding to the Thyroid Hormone Receptor. Mol.Endocrinol. V. 21 2919 2007.
ISSN: ISSN 0888-8809
PubMed: 17823305
DOI: 10.1210/ME.2007-0174