Iodine in PDB 3jzb: Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac

The structure of Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac, PDB code: 3jzb was solved by A.S.Nascimento, S.M.G.Dias, F.M.Nunes, R.Aparicio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.18 / 2.01
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	60.020, 80.825, 102.355, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 19.9

The structure of Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac also contains other interesting chemical elements:

Arsenic

(As)

4 atoms

The binding sites of Iodine atom in the Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac (pdb code 3jzb). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac, PDB code: 3jzb:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac


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 Tr-Alfa Bound to the Selective Thyromimetic Triac within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:30.2 occ:1.00 I1 A:4HY1 0.0 30.2 1.0 C5 A:4HY1 2.1 26.9 1.0 C3 A:4HY1 3.1 27.3 1.0 C7 A:4HY1 3.1 29.4 1.0 O2 A:4HY1 3.2 28.0 1.0 O A:PHE218 3.2 29.7 1.0 C2 A:4HY1 3.6 23.2 1.0 CB A:ILE222 3.9 23.2 1.0 C4 A:4HY1 4.0 23.9 1.0 CG1 A:ILE221 4.0 31.0 1.0 CG1 A:ILE222 4.0 29.9 1.0 C A:PHE218 4.0 33.6 1.0 CA A:ILE222 4.1 26.3 1.0 CD1 A:ILE222 4.2 32.6 1.0 N A:ILE222 4.2 27.4 1.0 CB A:PHE218 4.3 26.4 1.0 CD1 A:LEU276 4.4 32.7 1.0 CA A:PHE218 4.4 28.4 1.0 C12 A:4HY1 4.4 22.7 1.0 CD1 A:ILE221 4.4 30.7 1.0 C1 A:4HY1 4.5 33.5 1.0 C A:ILE221 4.5 31.2 1.0 C9 A:4HY1 4.6 24.3 1.0 O A:ILE221 4.7 31.9 1.0 CB A:LEU276 4.8 30.1 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac


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 Tr-Alfa Bound to the Selective Thyromimetic Triac within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:31.6 occ:1.00 I2 A:4HY1 0.0 31.6 1.0 C6 A:4HY1 2.1 23.7 1.0 C8 A:4HY1 3.0 21.2 1.0 O1 A:4HY1 3.1 21.9 1.0 C4 A:4HY1 3.1 23.9 1.0 O A:GLY290 3.4 27.7 1.0 CD1 A:PHE215 3.9 28.5 1.0 CE1 A:PHE215 4.0 31.3 1.0 CA A:GLY291 4.2 26.6 1.0 CD2 A:LEU292 4.3 31.0 1.0 C A:GLY290 4.3 27.6 1.0 CD1 A:PHE218 4.3 24.5 1.0 CB A:PHE218 4.3 26.4 1.0 CG A:LEU292 4.4 30.9 1.0 CE A:MET388 4.5 37.4 1.0 C10 A:4HY1 4.5 25.5 1.0 C A:GLY291 4.5 28.2 1.0 C2 A:4HY1 4.5 23.2 1.0 N A:LEU292 4.6 21.6 1.0 N A:GLY291 4.6 26.9 1.0 CG2 A:THR219 4.8 35.2 1.0 CG A:PHE218 4.8 29.5 1.0 CZ A:PHE401 4.9 29.5 1.0 CG A:PHE215 5.0 26.6 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Tr-Alfa Bound to the Selective Thyromimetic Triac within 5.0Å range: probe atom residue distance (Å) B Occ A:I1 b:30.3 occ:1.00 I3 A:4HY1 0.0 30.3 1.0 C9 A:4HY1 2.1 24.3 1.0 C11 A:4HY1 3.1 25.9 1.0 O2 A:4HY1 3.1 28.0 1.0 C7 A:4HY1 3.1 29.4 1.0 CD1 A:ILE299 3.6 27.8 1.0 C12 A:4HY1 3.6 22.7 1.0 C2 A:4HY1 3.7 23.2 1.0 CD1 A:LEU292 4.1 29.7 1.0 CB A:ALA263 4.1 21.4 1.0 CE A:MET256 4.3 25.7 1.0 OG A:SER260 4.4 31.2 1.0 CD2 A:LEU276 4.4 31.8 1.0 C1 A:4HY1 4.4 33.5 1.0 CA A:SER260 4.4 23.5 1.0 C5 A:4HY1 4.5 26.9 1.0 O A:MET259 4.7 26.3 1.0 CD2 A:LEU287 4.7 27.6 1.0 C10 A:4HY1 4.8 25.5 1.0 CG2 A:ILE299 4.9 27.3 1.0 N A:SER260 4.9 20.1 1.0 C4 A:4HY1 4.9 23.9 1.0 CG1 A:ILE299 4.9 26.9 1.0 SD A:MET256 4.9 32.6 1.0 C A:MET259 5.0 20.0 1.0 CB A:SER260 5.0 25.6 1.0

L.Martinez, A.S.Nascimento, F.M.Nunes, K.Phillips, R.Aparicio, S.M.Dias, A.C.Figueira, J.H.Lin, P.Nguyen, J.W.Apriletti, F.A.Neves, J.D.Baxter, P.Webb, M.S.Skaf, I.Polikarpov. Gaining Ligand Selectivity in Thyroid Hormone Receptors Via Entropy. Proc.Natl.Acad.Sci.Usa V. 106 20717 2009.
ISSN: ISSN 0027-8424
PubMed: 19926848
DOI: 10.1073/PNAS.0911024106