Fluorine 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:

Iodine

(I)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh, PDB code: 3fcb:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F3000 b:13.3 occ:0.50 FAF A:IFB3000 0.0 13.3 0.5 CAT A:IFB3000 1.3 11.8 0.5 CAJ A:IFB3000 2.3 11.9 0.5 CAY A:IFB3000 2.4 12.1 0.5 CAW A:IFB3000 2.9 12.5 0.5 CAK A:IFB3000 3.0 13.2 0.5 CB A:ALA108 3.2 7.7 1.0 CAS A:IFB3000 3.6 12.5 0.5 CAI A:IFB3000 3.7 11.5 0.5 C A:ALA108 3.9 7.0 1.0 CG2 A:THR119 3.9 10.2 1.0 O A:ALA108 4.0 6.7 1.0 CAL A:IFB3000 4.1 13.3 0.5 N A:ALA109 4.1 6.6 1.0 CAH A:IFB3000 4.1 11.9 0.5 CA A:ALA108 4.2 7.4 1.0 CAU A:IFB3000 4.2 13.7 0.5 N A:LEU110 4.3 6.5 1.0 O A:SER117 4.4 8.9 1.0 C A:ALA109 4.4 7.8 1.0 CB A:LEU110 4.4 5.8 1.0 CA A:ALA109 4.5 6.5 1.0 FAE A:IFB3000 4.7 13.5 0.5 N A:THR119 4.7 7.3 1.0 CB A:THR119 4.8 8.7 1.0 CA A:LEU110 5.0 6.2 1.0 O A:ALA109 5.0 9.2 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F3000 b:13.5 occ:0.50 FAE A:IFB3000 0.0 13.5 0.5 CAS A:IFB3000 1.4 12.5 0.5 CAJ A:IFB3000 2.4 11.9 0.5 CAH A:IFB3000 2.4 11.9 0.5 CB A:SER117 3.3 7.5 1.0 CAT A:IFB3000 3.6 11.8 0.5 CAI A:IFB3000 3.7 11.5 0.5 OG A:SER117 3.8 7.2 1.0 CD2 A:LEU110 3.8 7.1 1.0 CAY A:IFB3000 4.2 12.1 0.5 CB A:LEU110 4.5 5.8 1.0 FAF A:IFB3000 4.7 13.3 0.5 CA A:SER117 4.7 7.2 1.0 CG A:LEU110 4.8 5.2 1.0 O A:SER117 4.8 8.9 1.0 C A:SER117 4.9 8.0 1.0 OG B:SER117 4.9 7.8 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh within 5.0Å range: probe atom residue distance (Å) B Occ B:F2000 b:14.7 occ:0.50 FAF B:IFB2000 0.0 14.7 0.5 CAT B:IFB2000 1.4 14.0 0.5 CAJ B:IFB2000 2.4 13.0 0.5 CAY B:IFB2000 2.5 13.8 0.5 CAW B:IFB2000 2.9 13.8 0.5 CAK B:IFB2000 3.0 14.2 0.5 CB B:ALA108 3.1 8.3 1.0 CAS B:IFB2000 3.7 13.9 0.5 C B:ALA108 3.7 7.5 1.0 CAI B:IFB2000 3.8 13.8 0.5 O B:ALA108 3.9 7.7 1.0 N B:ALA109 4.0 6.5 1.0 CA B:ALA108 4.0 8.1 1.0 CG2 B:THR119 4.0 11.0 1.0 CAL B:IFB2000 4.1 14.4 0.5 CAU B:IFB2000 4.1 14.3 0.5 CAH B:IFB2000 4.2 13.0 0.5 N B:LEU110 4.2 6.6 1.0 C B:ALA109 4.3 6.6 1.0 CA B:ALA109 4.4 6.3 1.0 O B:SER117 4.4 9.3 1.0 CB B:LEU110 4.5 7.7 1.0 N B:THR119 4.7 8.3 1.0 FAE B:IFB2000 4.8 15.1 0.5 CB B:THR119 4.8 9.6 1.0 O B:ALA109 4.9 7.7 1.0 CA B:LEU110 4.9 6.7 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaoh within 5.0Å range: probe atom residue distance (Å) B Occ B:F2000 b:15.1 occ:0.50 FAE B:IFB2000 0.0 15.1 0.5 CAS B:IFB2000 1.4 13.9 0.5 CAH B:IFB2000 2.4 13.0 0.5 CAJ B:IFB2000 2.4 13.0 0.5 CB B:SER117 3.3 8.4 1.0 CD2 B:LEU110 3.7 9.7 1.0 CAI B:IFB2000 3.7 13.8 0.5 CAT B:IFB2000 3.7 14.0 0.5 OG B:SER117 3.8 7.8 1.0 CAY B:IFB2000 4.2 13.8 0.5 CB B:LEU110 4.4 7.7 1.0 CA B:SER117 4.6 7.8 1.0 CG B:LEU110 4.7 7.0 1.0 O B:SER117 4.7 9.3 1.0 FAF B:IFB2000 4.8 14.7 0.5 C B:SER117 4.8 8.0 1.0 OG A:SER117 5.0 7.2 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