Iodine in PDB 3b56: Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid

The structure of Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 3b56 was solved by L.Gales, A.M.Damas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.34 / 1.55
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.539, 85.757, 64.346, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 21.4

The binding sites of Iodine atom in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid (pdb code 3b56). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid, PDB code: 3b56:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid


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 Transthyretin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I2000 b:12.6 occ:0.50 I1 A:DIU2000 0.0 12.6 0.5 C3 A:DIU2000 2.0 14.8 0.5 C2 A:DIU2000 2.9 14.7 0.5 C4 A:DIU2000 3.0 15.2 0.5 O3 A:DIU2000 3.1 16.8 0.5 O A:SER117 3.5 8.7 1.0 C A:SER117 3.7 8.1 1.0 CA A:THR118 3.7 7.7 1.0 N A:THR119 3.8 7.4 1.0 N A:THR118 3.9 7.9 1.0 O A:ALA108 3.9 7.4 1.0 C A:THR118 3.9 7.6 1.0 N A:LEU110 3.9 6.6 1.0 CB A:SER117 4.0 10.0 1.0 CG2 A:THR119 4.0 10.3 1.0 CB A:LEU110 4.1 6.0 1.0 CA A:ALA109 4.1 7.7 1.0 C1 A:DIU2000 4.1 15.4 0.5 C A:ALA108 4.1 8.3 1.0 O A:HOH5054 4.1 14.4 1.0 C A:ALA109 4.2 7.7 1.0 N A:ALA109 4.3 7.7 1.0 C5 A:DIU2000 4.3 15.0 0.5 CB A:THR119 4.3 9.0 1.0 CA A:SER117 4.5 9.2 1.0 CB A:ALA108 4.5 8.8 1.0 O A:THR118 4.6 8.5 1.0 CA A:THR119 4.6 8.1 1.0 CA A:LEU110 4.7 6.7 1.0 C6 A:DIU2000 4.8 14.6 0.5 O A:ALA109 5.0 7.9 1.0

Iodine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid


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 Transthyretin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I2000 b:14.4 occ:0.50 I2 A:DIU2000 0.0 14.4 0.5 C5 A:DIU2000 2.1 15.0 0.5 C4 A:DIU2000 3.0 15.2 0.5 C6 A:DIU2000 3.1 14.6 0.5 O A:HOH5503 3.9 22.1 1.0 C3 A:DIU2000 4.3 14.8 0.5 C1 A:DIU2000 4.4 15.4 0.5 CD2 A:LEU110 4.8 8.1 1.0 C2 A:DIU2000 4.9 14.7 0.5

Iodine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid


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 Transthyretin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I3000 b:13.8 occ:0.50 I1 B:DIU3000 0.0 13.8 0.5 C3 B:DIU3000 2.1 13.1 0.5 C4 B:DIU3000 3.0 14.5 0.5 C2 B:DIU3000 3.1 13.7 0.5 O3 B:DIU3000 3.3 13.9 0.5 CD2 B:LEU110 4.2 9.4 1.0 C5 B:DIU3000 4.3 13.2 0.5 C1 B:DIU3000 4.4 14.5 0.5 C6 B:DIU3000 4.9 14.3 0.5

Iodine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Transthyretin in Complex with 3,5- Diiodosalicylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:I3000 b:10.9 occ:0.50 I2 B:DIU3000 0.0 10.9 0.5 C5 B:DIU3000 2.1 13.2 0.5 C6 B:DIU3000 3.0 14.3 0.5 C4 B:DIU3000 3.0 14.5 0.5 O B:SER117 3.7 8.0 1.0 O B:ALA108 3.7 8.1 1.0 N B:LEU110 3.8 7.4 1.0 N B:THR119 3.9 8.4 1.0 C B:ALA108 3.9 8.2 1.0 CA B:THR118 3.9 8.4 1.0 C B:SER117 4.0 7.9 1.0 CA B:ALA109 4.0 7.7 1.0 CG2 B:THR119 4.0 10.6 1.0 C B:ALA109 4.0 8.1 1.0 CB B:LEU110 4.0 8.3 1.0 N B:ALA109 4.1 7.8 1.0 C B:THR118 4.1 7.8 1.0 N B:THR118 4.1 8.7 1.0 C1 B:DIU3000 4.3 14.5 0.5 C3 B:DIU3000 4.3 13.1 0.5 CB B:ALA108 4.3 9.8 1.0 CB B:SER117 4.4 10.5 1.0 CB B:THR119 4.4 10.0 1.0 CA B:LEU110 4.5 7.5 1.0 CA B:THR119 4.7 8.7 1.0 O B:ALA109 4.8 9.4 1.0 CA B:ALA108 4.8 9.2 1.0 C2 B:DIU3000 4.8 13.7 0.5 CA B:SER117 4.8 9.3 1.0 O B:THR118 4.9 8.9 1.0

L.Gales, M.R.Almeida, G.Arsequell, G.Valencia, M.J.Saraiva, A.M.Damas. Iodination of Salicylic Acid Improves Its Binding to Transthyretin Biochim.Biophys.Acta V.1784 512 2008.
ISSN: ISSN 0006-3002
PubMed: 18155178
DOI: 10.1016/J.BBAPAP.2007.11.014