Iodine in PDB 3gws: Crystal Structure of T3-Bound Thyroid Hormone Receptor

The structure of Crystal Structure of T3-Bound Thyroid Hormone Receptor, PDB code: 3gws was solved by A.S.Nascimento, S.M.G.Dias, F.M.Nunes, R.Aparicio, I.Polikarpov, J.D.Baxter, P.Webb, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.67 / 2.20
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.974, 68.974, 131.247, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.3

The structure of Crystal Structure of T3-Bound Thyroid Hormone Receptor also contains other interesting chemical elements:

Arsenic

(As)

3 atoms

The binding sites of Iodine atom in the Crystal Structure of T3-Bound Thyroid Hormone Receptor (pdb code 3gws). 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 T3-Bound Thyroid Hormone Receptor, PDB code: 3gws:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of T3-Bound Thyroid Hormone Receptor


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 T3-Bound Thyroid Hormone Receptor within 5.0Å range: probe atom residue distance (Å) B Occ X:I500 b:38.7 occ:1.00 I1 X:T3500 0.0 38.7 1.0 C5 X:T3500 2.1 33.9 1.0 C3 X:T3500 3.0 30.8 1.0 C7 X:T3500 3.1 26.1 1.0 O X:PHE272 3.1 38.7 1.0 O2 X:T3500 3.3 25.1 1.0 C2 X:T3500 3.6 29.6 1.0 C X:PHE272 3.8 45.1 1.0 CG1 X:ILE275 3.9 47.1 1.0 C4 X:T3500 3.9 27.1 1.0 CB X:ILE276 4.0 42.4 1.0 CA X:PHE272 4.0 45.1 1.0 CB X:PHE272 4.1 42.5 1.0 CA X:ILE276 4.1 41.0 1.0 CG1 X:ILE276 4.1 42.5 1.0 CD1 X:ILE275 4.2 47.9 1.0 N X:ILE276 4.3 40.4 1.0 CD1 X:LEU330 4.3 35.6 1.0 C12 X:T3500 4.3 32.5 1.0 CD1 X:ILE276 4.4 44.6 1.0 C9 X:T3500 4.4 33.9 1.0 C1 X:T3500 4.4 33.8 1.0 C X:ILE275 4.6 42.0 1.0 O X:ILE275 4.7 44.7 1.0 CB X:LEU330 4.9 38.4 1.0 CG X:PHE272 4.9 45.1 1.0 C6 X:T3500 4.9 31.2 1.0 N X:THR273 5.0 42.2 1.0 C11 X:T3500 5.0 34.1 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of T3-Bound Thyroid Hormone Receptor


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 T3-Bound Thyroid Hormone Receptor within 5.0Å range: probe atom residue distance (Å) B Occ X:I500 b:41.5 occ:1.00 I2 X:T3500 0.0 41.5 1.0 C6 X:T3500 2.1 31.2 1.0 C4 X:T3500 3.0 27.1 1.0 C8 X:T3500 3.1 28.7 1.0 O1 X:T3500 3.3 29.1 1.0 O X:GLY344 3.6 45.6 1.0 CD1 X:PHE269 4.2 51.2 1.0 SD X:MET442 4.2 54.5 1.0 CD2 X:LEU346 4.3 31.0 1.0 CE1 X:PHE269 4.3 50.2 1.0 CB X:PHE272 4.3 42.5 1.0 CD1 X:PHE272 4.4 45.6 1.0 CA X:GLY345 4.4 35.4 1.0 C2 X:T3500 4.4 29.6 1.0 C X:GLY344 4.4 42.5 1.0 C10 X:T3500 4.5 30.4 1.0 CG X:LEU346 4.5 32.4 1.0 C X:GLY345 4.6 38.7 1.0 N X:LEU346 4.7 34.3 1.0 CG2 X:THR273 4.7 45.7 1.0 N X:GLY345 4.7 36.4 1.0 CG X:PHE272 4.8 45.1 1.0 CE X:MET442 4.8 50.4 1.0 C12 X:T3500 5.0 32.5 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of T3-Bound Thyroid Hormone Receptor


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 T3-Bound Thyroid Hormone Receptor within 5.0Å range: probe atom residue distance (Å) B Occ X:I500 b:37.3 occ:1.00 I3 X:T3500 0.0 37.3 1.0 C9 X:T3500 2.1 33.9 1.0 C11 X:T3500 3.1 34.1 1.0 C7 X:T3500 3.1 26.1 1.0 O2 X:T3500 3.2 25.1 1.0 CD1 X:ILE353 3.5 27.2 1.0 C12 X:T3500 3.8 32.5 1.0 C2 X:T3500 3.8 29.6 1.0 CE X:MET310 4.1 28.3 1.0 CB X:ALA317 4.1 31.2 1.0 CD1 X:LEU346 4.2 29.6 1.0 OG X:SER314 4.3 43.8 1.0 CD2 X:LEU330 4.3 38.5 1.0 C1 X:T3500 4.4 33.8 1.0 CA X:SER314 4.4 32.1 1.0 C5 X:T3500 4.4 33.9 1.0 O X:MET313 4.6 36.0 1.0 CD2 X:LEU341 4.6 34.2 1.0 N X:SER314 4.8 30.0 1.0 C X:MET313 4.8 33.5 1.0 CG1 X:ILE353 4.9 30.6 1.0 C10 X:T3500 4.9 30.4 1.0 C3 X:T3500 4.9 30.8 1.0 SD X:MET310 4.9 34.4 1.0 CB X:SER314 4.9 36.9 1.0 CD1 X:LEU341 5.0 35.8 1.0 CG2 X:ILE353 5.0 27.8 1.0 C4 X:T3500 5.0 27.1 1.0

A.S.Nascimento, S.M.G.Dias, F.M.Nunes, R.Aparicio, A.L.B.Ambrosio, L.Bleicher, A.C.M.Figueira, M.A.M.Santos, M.De Oliveira Neto, H.Fischer, M.Togashi, A.F.Craievich, R.C.Garratt, J.D.Baxter, P.Webb, I.Polikarpov. Structural Rearrangements in the Thyroid Hormone Receptor Hinge Domain and Their Putative Role in the Receptor Function J.Mol.Biol. V. 360 586 2006.
ISSN: ISSN 0022-2836
PubMed: 16781732
DOI: 10.1016/J.JMB.2006.05.008