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

Protein crystallography data

The structure of Crystal Structure of Tr-Beta Bound to the Selective Thyromimetic Triac, PDB code: 3jzc was solved by A.S.Nascimento, S.G.M.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) 35.22 / 2.50
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 68.781, 68.781, 131.013, 90.00, 90.00, 120.00
R / Rfree (%) 19.8 / 24.6

Other elements in 3jzc:

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

Arsenic (As) 4 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Tr-Beta Bound to the Selective Thyromimetic Triac (pdb code 3jzc). 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-Beta Bound to the Selective Thyromimetic Triac, PDB code: 3jzc:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in 3jzc

Go back to Iodine Binding Sites List in 3jzc
Iodine binding site 1 out of 3 in the Crystal Structure of Tr-Beta 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-Beta Bound to the Selective Thyromimetic Triac within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1

b:51.9
occ:1.00
I1 A:4HY1 0.0 51.9 1.0
C5 A:4HY1 2.1 58.0 1.0
C3 A:4HY1 3.0 54.3 1.0
C7 A:4HY1 3.1 53.4 1.0
O A:PHE272 3.2 56.2 1.0
O2 A:4HY1 3.3 50.2 1.0
C2 A:4HY1 3.6 50.2 1.0
CG1 A:ILE275 3.8 58.0 1.0
CG1 A:ILE276 3.9 56.8 1.0
CB A:ILE276 4.0 58.1 1.0
C A:PHE272 4.0 59.2 1.0
CA A:ILE276 4.0 55.5 1.0
C4 A:4HY1 4.1 50.5 1.0
CD1 A:ILE276 4.1 58.3 1.0
CA A:PHE272 4.1 57.8 1.0
N A:ILE276 4.2 57.4 1.0
CB A:PHE272 4.2 55.4 1.0
CD1 A:LEU330 4.3 53.4 1.0
C12 A:4HY1 4.3 53.4 1.0
C1 A:4HY1 4.4 51.9 1.0
CD1 A:ILE275 4.4 56.4 1.0
C9 A:4HY1 4.4 55.5 1.0
C A:ILE275 4.5 61.6 1.0
O A:ILE275 4.7 64.0 1.0
CB A:LEU330 4.8 53.4 1.0
C11 A:4HY1 4.9 53.9 1.0
C6 A:4HY1 5.0 54.2 1.0
CD1 A:PHE272 5.0 64.8 1.0
CG A:PHE272 5.0 59.4 1.0

Iodine binding site 2 out of 3 in 3jzc

Go back to Iodine Binding Sites List in 3jzc
Iodine binding site 2 out of 3 in the Crystal Structure of Tr-Beta 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-Beta Bound to the Selective Thyromimetic Triac within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1

b:58.0
occ:1.00
I2 A:4HY1 0.0 58.0 1.0
C6 A:4HY1 2.1 54.2 1.0
C4 A:4HY1 3.0 50.5 1.0
C8 A:4HY1 3.1 53.2 1.0
O1 A:4HY1 3.2 55.2 1.0
O A:GLY344 3.6 50.2 1.0
CD1 A:PHE269 4.1 54.6 1.0
CE1 A:PHE269 4.1 50.9 1.0
CD2 A:PHE272 4.1 60.8 1.0
CB A:PHE272 4.2 55.4 1.0
CG A:LEU346 4.3 41.1 1.0
SD A:MET442 4.3 81.3 1.0
C2 A:4HY1 4.3 50.2 1.0
C10 A:4HY1 4.4 52.9 1.0
CD2 A:LEU346 4.4 41.0 1.0
C A:GLY344 4.5 51.9 1.0
CE A:MET442 4.5 34.5 1.0
CG A:PHE272 4.6 59.4 1.0
CA A:GLY345 4.7 48.1 1.0
C A:GLY345 4.8 49.1 1.0
C12 A:4HY1 4.9 53.4 1.0
N A:GLY345 4.9 49.2 1.0
CG2 A:THR273 4.9 51.3 1.0

Iodine binding site 3 out of 3 in 3jzc

Go back to Iodine Binding Sites List in 3jzc
Iodine binding site 3 out of 3 in the Crystal Structure of Tr-Beta 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-Beta Bound to the Selective Thyromimetic Triac within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1

b:48.3
occ:1.00
I3 A:4HY1 0.0 48.3 1.0
C9 A:4HY1 2.1 55.5 1.0
C7 A:4HY1 3.0 53.4 1.0
C11 A:4HY1 3.0 53.9 1.0
O2 A:4HY1 3.2 50.2 1.0
CD1 A:ILE353 3.5 23.8 1.0
C2 A:4HY1 3.7 50.2 1.0
C12 A:4HY1 3.7 53.4 1.0
CE A:MET310 4.2 35.8 1.0
CB A:ALA317 4.2 41.3 1.0
CD1 A:LEU346 4.3 43.0 1.0
CD2 A:LEU330 4.3 51.7 1.0
C5 A:4HY1 4.4 58.0 1.0
C1 A:4HY1 4.4 51.9 1.0
CA A:SER314 4.4 36.4 1.0
CD2 A:LEU341 4.5 44.4 1.0
CB A:SER314 4.6 37.8 1.0
O A:MET313 4.7 40.9 1.0
CD1 A:LEU341 4.7 43.7 1.0
C4 A:4HY1 4.8 50.5 1.0
C10 A:4HY1 4.8 52.9 1.0
C3 A:4HY1 4.9 54.3 1.0
CG1 A:ILE353 4.9 39.4 1.0
CG2 A:ILE353 4.9 35.3 1.0
N A:SER314 4.9 31.0 1.0
SD A:MET310 4.9 43.8 1.0
C A:MET313 5.0 36.1 1.0

Reference:

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
Page generated: Sun Aug 11 15:25:23 2024

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