Iodine in PDB 3fcb: Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh, PDB code: 3fcb 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)	63.63 / 1.80
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.973, 85.657, 63.639, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 22.6

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

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

Iodine binding site 1 out of 2 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


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 Iododiflunisal-Betaalaoh within 5.0Å range: probe atom residue distance (Å) B Occ A:I3000 b:16.0 occ:0.50 IAG A:IFB3000 0.0 16.0 0.5 CAU A:IFB3000 2.2 13.7 0.5 CAK A:IFB3000 3.2 13.2 0.5 CAV A:IFB3000 3.2 13.3 0.5 OAD A:IFB3000 3.3 13.3 0.5 CB A:ALA108 3.9 7.7 1.0 CE A:LYS15 4.1 24.3 1.0 CG2 A:THR106 4.3 13.8 1.0 CG2 A:VAL121 4.5 13.5 1.0 NZ A:LYS15 4.5 29.0 1.0 CAW A:IFB3000 4.5 12.5 0.5 CAX A:IFB3000 4.5 13.3 0.5

Iodine binding site 2 out of 2 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


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 Iododiflunisal-Betaalaoh within 5.0Å range: probe atom residue distance (Å) B Occ B:I2000 b:17.2 occ:0.50 IAG B:IFB2000 0.0 17.2 0.5 CAU B:IFB2000 2.1 14.3 0.5 CAV B:IFB2000 3.1 13.8 0.5 OAD B:IFB2000 3.1 14.4 0.5 CAK B:IFB2000 3.1 14.2 0.5 CB B:ALA108 4.0 8.3 1.0 CG2 B:THR106 4.3 15.3 1.0 CE B:LYS15 4.4 22.5 1.0 CD B:LYS15 4.4 18.1 1.0 CAX B:IFB2000 4.4 14.3 0.5 CAW B:IFB2000 4.5 13.8 0.5 CG2 B:VAL121 4.5 14.8 1.0 NZ B:LYS15 4.5 25.0 1.0 CAL B:IFB2000 5.0 14.4 0.5

T.Mairal, J.Nieto, M.Pinto, M.R.Almeida, L.Gales, A.Ballesteros, J.Barluenga, J.J.Perez, J.T.Vazquez, N.B.Centeno, M.J.Saraiva, A.M.Damas, A.Planas, G.Arsequell, G.Valencia. Iodine Atoms: A New Molecular Feature For the Design of Potent Transthyretin Fibrillogenesis Inhibitors. Plos One V. 4 E4124 2009.
ISSN: ESSN 1932-6203
PubMed: 19125186
DOI: 10.1371/JOURNAL.PONE.0004124