Fluorine 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:

Iodine

(I)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with Iododiflunisal-Betaalaome, PDB code: 3fc8:
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-Betaalaome


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ A:F3000 b:20.9 occ:0.50 FAF A:IFA3000 0.0 20.9 0.5 CAT A:IFA3000 1.3 20.8 0.5 CAJ A:IFA3000 2.3 20.2 0.5 CAY A:IFA3000 2.4 21.8 0.5 CAW A:IFA3000 2.8 22.9 0.5 CAK A:IFA3000 3.0 23.1 0.5 CB A:ALA108 3.2 10.5 1.0 CAS A:IFA3000 3.6 22.4 0.5 CAI A:IFA3000 3.6 20.8 0.5 C A:ALA108 3.8 9.6 1.0 CG2 A:THR119 3.9 13.4 1.0 O A:ALA108 3.9 10.7 1.0 CAL A:IFA3000 4.0 23.6 0.5 CAH A:IFA3000 4.1 20.4 0.5 N A:ALA109 4.1 10.0 1.0 CA A:ALA108 4.1 9.9 1.0 CAU A:IFA3000 4.2 22.1 0.5 N A:LEU110 4.3 11.2 1.0 C A:ALA109 4.4 10.7 1.0 CA A:ALA109 4.5 10.7 1.0 CB A:LEU110 4.5 11.7 1.0 O A:SER117 4.6 13.3 1.0 N A:THR119 4.6 12.2 1.0 FAE A:IFA3000 4.7 22.1 0.5 CD2 A:LEU17 4.8 18.8 1.0 CB A:THR119 4.8 14.0 1.0 O A:ALA109 4.9 11.9 1.0 CAX A:IFA3000 5.0 23.3 0.5 CA A:LEU110 5.0 10.9 1.0

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


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ A:F3000 b:22.1 occ:0.50 FAE A:IFA3000 0.0 22.1 0.5 CAS A:IFA3000 1.3 22.4 0.5 CAJ A:IFA3000 2.4 20.2 0.5 CAH A:IFA3000 2.4 20.4 0.5 CB A:SER117 3.4 10.7 1.0 CAT A:IFA3000 3.6 20.8 0.5 CAI A:IFA3000 3.7 20.8 0.5 CD2 A:LEU110 3.7 13.6 1.0 OG A:SER117 3.9 12.0 1.0 CAY A:IFA3000 4.2 21.8 0.5 CB A:LEU110 4.4 11.7 1.0 FAF A:IFA3000 4.7 20.9 0.5 CA A:SER117 4.7 11.2 1.0 CG A:LEU110 4.8 11.6 1.0 C A:SER117 4.9 12.5 1.0 O A:SER117 5.0 13.3 1.0 OG B:SER117 5.0 12.2 1.0

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


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ B:F2000 b:18.5 occ:0.50 FAF B:IFA2000 0.0 18.5 0.5 CAT B:IFA2000 1.3 18.6 0.5 CAJ B:IFA2000 2.4 17.1 0.5 CAY B:IFA2000 2.4 19.6 0.5 CAW B:IFA2000 2.8 19.8 0.5 CAK B:IFA2000 2.9 20.4 0.5 CB B:ALA108 3.0 12.4 1.0 CAS B:IFA2000 3.6 19.9 0.5 CAI B:IFA2000 3.6 18.7 0.5 C B:ALA108 3.8 11.2 1.0 O B:ALA108 3.9 10.5 1.0 CAL B:IFA2000 4.0 20.8 0.5 CA B:ALA108 4.0 10.5 1.0 N B:ALA109 4.0 9.6 1.0 CG2 B:THR119 4.1 14.8 1.0 CAU B:IFA2000 4.1 20.5 0.5 CAH B:IFA2000 4.1 17.4 0.5 C B:ALA109 4.3 10.4 1.0 N B:LEU110 4.4 10.6 1.0 CD2 B:LEU17 4.4 20.0 1.0 CA B:ALA109 4.4 9.0 1.0 CB B:LEU110 4.6 11.1 1.0 O B:SER117 4.6 13.7 1.0 FAE B:IFA2000 4.7 19.2 0.5 O B:ALA109 4.8 11.6 1.0 N B:THR119 4.8 11.1 1.0 CAX B:IFA2000 4.9 20.9 0.5 CAV B:IFA2000 5.0 19.4 0.5 CA B:LEU110 5.0 10.8 1.0 CB B:THR119 5.0 11.7 1.0

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


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-Betaalaome within 5.0Å range: probe atom residue distance (Å) B Occ B:F2000 b:19.2 occ:0.50 FAE B:IFA2000 0.0 19.2 0.5 CAS B:IFA2000 1.4 19.9 0.5 CAJ B:IFA2000 2.4 17.1 0.5 CAH B:IFA2000 2.4 17.4 0.5 CB B:SER117 3.4 10.4 1.0 CD2 B:LEU110 3.5 13.5 1.0 CAT B:IFA2000 3.7 18.6 0.5 CAI B:IFA2000 3.7 18.7 0.5 OG B:SER117 3.9 12.2 1.0 CAY B:IFA2000 4.2 19.6 0.5 CB B:LEU110 4.2 11.1 1.0 CG B:LEU110 4.5 10.4 1.0 FAF B:IFA2000 4.7 18.5 0.5 CA B:SER117 4.7 11.4 1.0 O B:SER117 4.8 13.7 1.0 C B:SER117 4.9 12.4 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