Iodine in PDB 3fc8: Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome, PDB code: 3fc8 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)	63.12 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.238, 85.102, 63.064, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 21

The structure of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome 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-Betaalaome (pdb code 3fc8). 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-Betaalaome, PDB code: 3fc8:
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-Betaalaome


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ A:I3000 b:28.8 occ:0.50 IAG A:IFA3000 0.0 28.8 0.5 CAU A:IFA3000 2.1 22.1 0.5 CAV A:IFA3000 3.0 22.0 0.5 CAK A:IFA3000 3.1 23.1 0.5 OAD A:IFA3000 3.4 20.9 0.5 CB A:ALA108 4.0 10.5 1.0 CG2 A:THR106 4.1 21.2 1.0 CAX A:IFA3000 4.4 23.3 0.5 CG2 A:VAL121 4.4 19.2 1.0 CAW A:IFA3000 4.5 22.9 0.5 CD A:LYS15 4.8 24.4 1.0 CAL A:IFA3000 5.0 23.6 0.5

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


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ B:I2000 b:26.7 occ:0.50 IAG B:IFA2000 0.0 26.7 0.5 CAU B:IFA2000 2.1 20.5 0.5 CAK B:IFA2000 3.1 20.4 0.5 CAV B:IFA2000 3.1 19.4 0.5 OAD B:IFA2000 3.2 19.9 0.5 CB B:ALA108 4.0 12.4 1.0 CG2 B:THR106 4.1 18.1 1.0 CE B:LYS15 4.3 30.5 1.0 CG2 B:VAL121 4.3 19.3 1.0 CAW B:IFA2000 4.4 19.8 0.5 NZ B:LYS15 4.4 33.7 1.0 CAX B:IFA2000 4.5 20.9 0.5 CD B:LYS15 4.5 26.8 1.0 CAL B:IFA2000 5.0 20.8 0.5 CB B:VAL121 5.0 17.4 1.0

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