Fluorine in PDB 2b9a: Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid

The structure of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid, PDB code: 2b9a was solved by S.K.Palaninathan, J.W.Kelly, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.18 / 1.54
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.935, 84.852, 63.742, 90.00, 90.00, 90.00
R / Rfree (%)	22.2 / 24.6

The binding sites of Fluorine atom in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid (pdb code 2b9a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid, PDB code: 2b9a:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.4 occ:0.50 FL1 A:FBC301 0.0 31.4 0.5 C1 A:FBC301 1.4 30.8 0.5 C6 A:FBC301 2.4 30.2 0.5 C2 A:FBC301 2.4 30.9 0.5 CB A:ALA108 3.5 15.5 1.0 C5 A:FBC301 3.6 30.9 0.5 C3 A:FBC301 3.7 30.4 0.5 C4 A:FBC301 4.1 30.9 0.5 CG2 A:VAL121 4.6 21.3 1.0 CG2 A:THR106 4.6 21.8 1.0 FL2 A:FBC301 4.7 31.0 0.5 C12 A:FBC301 4.9 30.2 0.5 CD A:LYS15 4.9 29.1 1.0 CA A:ALA108 4.9 14.7 1.0 CB A:LYS15 4.9 18.5 1.0 CG A:LYS15 5.0 20.6 1.0

Fluorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.0 occ:0.50 FL2 A:FBC301 0.0 31.0 0.5 C5 A:FBC301 1.4 30.9 0.5 C6 A:FBC301 2.4 30.2 0.5 C4 A:FBC301 2.4 30.9 0.5 C1 A:FBC301 3.6 30.8 0.5 C3 A:FBC301 3.7 30.4 0.5 CD1 A:LEU17 3.7 16.4 1.0 O A:HOH313 4.0 39.0 1.0 C2 A:FBC301 4.1 30.9 0.5 FL1 A:FBC301 4.7 31.4 0.5 NZ A:LYS15 4.7 35.0 1.0 C12 A:FBC301 4.8 30.2 0.5 CG A:LEU17 4.9 16.8 1.0

Fluorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:33.1 occ:0.50 FL1 B:FBC302 0.0 33.1 0.5 C1 B:FBC302 1.3 30.2 0.5 C6 B:FBC302 2.4 30.4 0.5 C2 B:FBC302 2.4 30.8 0.5 C5 B:FBC302 3.6 30.2 0.5 CB B:ALA108 3.6 16.6 1.0 C3 B:FBC302 3.7 30.7 0.5 C4 B:FBC302 4.1 30.5 0.5 CD B:LYS15 4.1 27.7 1.0 CG B:LYS15 4.4 22.0 1.0 CG2 B:THR106 4.5 20.6 1.0 CB B:LYS15 4.5 14.1 1.0 FL2 B:FBC302 4.7 32.2 0.5 CE B:LYS15 4.8 31.6 1.0 C12 B:FBC302 4.8 30.4 0.5 CA B:ALA108 4.9 15.1 1.0

Fluorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr.3', 5'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:32.2 occ:0.50 FL2 B:FBC302 0.0 32.2 0.5 C5 B:FBC302 1.4 30.2 0.5 C6 B:FBC302 2.4 30.4 0.5 C4 B:FBC302 2.4 30.5 0.5 C1 B:FBC302 3.6 30.2 0.5 C3 B:FBC302 3.7 30.7 0.5 C2 B:FBC302 4.2 30.8 0.5 CD1 B:LEU17 4.2 16.4 1.0 CE B:LYS15 4.4 31.6 1.0 FL1 B:FBC302 4.7 33.1 0.5 C12 B:FBC302 4.8 30.4 0.5

S.L.Adamski-Werner, S.K.Palaninathan, J.C.Sacchettini, J.W.Kelly. Diflunisal Analogues Stabilize the Native State of Transthyretin. Potent Inhibition of Amyloidogenesis. J.Med.Chem. V. 47 355 2004.
ISSN: ISSN 0022-2623
PubMed: 14711308
DOI: 10.1021/JM030347N