Fluorine in PDB 2f7i: Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-Difluorobiphenyl-4-Carboxylic Acid

The structure of Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-Difluorobiphenyl-4-Carboxylic Acid, PDB code: 2f7i 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)	64.50 / 1.60
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.236, 85.139, 64.768, 90.00, 90.00, 90.00
R / Rfree (%)	23.3 / 25.2

The binding sites of Fluorine atom in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-Difluorobiphenyl-4-Carboxylic Acid (pdb code 2f7i). 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. 2',6'-Difluorobiphenyl-4-Carboxylic Acid, PDB code: 2f7i:
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. 2',6'-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. 2',6'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F326 b:27.2 occ:0.50 F2 A:26C326 0.0 27.2 0.5 C12 A:26C326 1.4 23.1 0.5 C11 A:26C326 2.3 23.4 0.5 C7 A:26C326 2.4 23.6 0.5 C3 A:26C326 2.9 23.0 0.5 C4 A:26C326 3.1 24.3 0.5 C10 A:26C326 3.6 20.8 0.5 C8 A:26C326 3.7 22.9 0.5 N A:LEU110 3.7 13.9 1.0 CB A:LEU110 3.8 14.3 1.0 C A:ALA109 3.9 15.6 1.0 O A:ALA108 3.9 17.8 1.0 C2 A:26C326 3.9 24.2 0.5 C A:ALA108 4.0 16.8 1.0 N A:ALA109 4.0 16.1 1.0 CA A:ALA109 4.0 15.6 1.0 CB A:ALA108 4.0 17.1 1.0 O A:SER117 4.1 14.6 1.0 C9 A:26C326 4.1 23.1 0.5 C5 A:26C326 4.2 24.4 0.5 CG2 A:THR119 4.4 16.3 1.0 CA A:LEU110 4.4 14.1 1.0 O A:ALA109 4.4 16.8 1.0 N A:THR119 4.4 14.7 1.0 OG A:SER117 4.4 18.0 0.5 C A:SER117 4.5 14.7 1.0 CA A:THR118 4.6 15.0 1.0 CA A:ALA108 4.7 16.5 1.0 CB A:SER117 4.7 15.1 0.5 C A:THR118 4.8 14.9 1.0 CB A:SER117 4.8 15.1 0.5 N A:THR118 4.8 14.3 1.0 C1 A:26C326 4.9 24.1 0.5 F1 A:26C326 4.9 26.7 0.5 CB A:THR119 4.9 16.4 1.0 C6 A:26C326 5.0 22.9 0.5

Fluorine binding site 2 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-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. 2',6'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:F326 b:26.7 occ:0.50 F1 A:26C326 0.0 26.7 0.5 C8 A:26C326 1.4 22.9 0.5 C9 A:26C326 2.4 23.1 0.5 C7 A:26C326 2.4 23.6 0.5 C3 A:26C326 2.9 23.0 0.5 C2 A:26C326 3.1 24.2 0.5 C10 A:26C326 3.6 20.8 0.5 C12 A:26C326 3.7 23.1 0.5 C4 A:26C326 3.9 24.3 0.5 C11 A:26C326 4.2 23.4 0.5 C1 A:26C326 4.2 24.1 0.5 C5 A:26C326 4.8 24.4 0.5 F2 A:26C326 4.9 27.2 0.5 C6 A:26C326 5.0 22.9 0.5 CD2 A:LEU110 5.0 14.7 1.0

Fluorine binding site 3 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-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. 2',6'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F325 b:26.5 occ:0.50 F2 B:26C325 0.0 26.5 0.5 C12 B:26C325 1.4 23.2 0.5 C11 B:26C325 2.3 23.2 0.5 C7 B:26C325 2.5 23.2 0.5 C4 B:26C325 2.8 24.1 0.5 C3 B:26C325 2.9 22.9 0.5 C10 B:26C325 3.6 20.3 0.5 C8 B:26C325 3.7 23.1 0.5 CG2 B:THR119 3.9 18.8 1.0 C5 B:26C325 4.0 23.9 0.5 CB B:LEU110 4.0 15.0 1.0 O B:ALA108 4.1 17.7 1.0 N B:LEU110 4.1 15.3 1.0 O B:SER117 4.1 15.8 1.0 C9 B:26C325 4.1 22.9 0.5 CB B:ALA108 4.1 19.4 1.0 C B:ALA108 4.2 18.2 1.0 N B:THR119 4.2 17.8 1.0 C2 B:26C325 4.2 24.0 0.5 OG B:SER117 4.3 17.9 0.5 C B:ALA109 4.3 16.4 1.0 N B:ALA109 4.4 17.4 1.0 CA B:ALA109 4.4 16.9 1.0 CA B:THR118 4.4 17.1 1.0 C B:SER117 4.4 16.3 1.0 CB B:THR119 4.5 18.9 1.0 C B:THR118 4.5 17.3 1.0 N B:THR118 4.6 16.3 1.0 CA B:LEU110 4.7 15.6 1.0 CB B:SER117 4.8 16.7 0.5 CB B:SER117 4.8 16.7 0.5 CA B:ALA108 4.8 18.7 1.0 F1 B:26C325 4.9 26.3 0.5 CA B:THR119 5.0 18.2 1.0 O B:ALA109 5.0 16.6 1.0

Fluorine binding site 4 out of 4 in the Human Transthyretin (Ttr) Complexed with Diflunisal Analogues- Ttr. 2',6'-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. 2',6'-Difluorobiphenyl-4-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:F325 b:26.3 occ:0.50 F1 B:26C325 0.0 26.3 0.5 C8 B:26C325 1.4 23.1 0.5 C9 B:26C325 2.4 22.9 0.5 C7 B:26C325 2.5 23.2 0.5 C2 B:26C325 2.7 24.0 0.5 C3 B:26C325 2.9 22.9 0.5 C10 B:26C325 3.7 20.3 0.5 C12 B:26C325 3.8 23.2 0.5 C1 B:26C325 3.9 23.6 0.5 C4 B:26C325 4.2 24.1 0.5 C11 B:26C325 4.2 23.2 0.5 CD2 B:LEU110 4.6 16.7 1.0 C6 B:26C325 4.9 23.1 0.5 F2 B:26C325 4.9 26.5 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