Fluorine in PDB 3d2t: Human Transthyretin (Ttr) Complexed with Diflunisal

The structure of Human Transthyretin (Ttr) Complexed with Diflunisal, PDB code: 3d2t 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)	35.58 / 1.85
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	43.204, 85.265, 64.208, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.5

The binding sites of Fluorine atom in the Human Transthyretin (Ttr) Complexed with Diflunisal (pdb code 3d2t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Transthyretin (Ttr) Complexed with Diflunisal, PDB code: 3d2t:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:28.9 occ:0.25 FAT A:1FL502 0.0 28.9 0.2 CAN A:1FL502 1.4 27.8 0.2 CAI A:1FL502 1.5 29.1 0.2 OAD A:1FL502 2.4 29.6 0.2 CAM A:1FL502 2.4 27.7 0.2 CAJ A:1FL502 2.4 29.1 0.2 CAP A:1FL502 2.5 29.1 0.2 CAO A:1FL502 2.5 25.2 0.2 CAC A:1FL502 2.8 30.3 0.2 CAH A:1FL502 2.8 26.4 0.2 CAO A:1FL502 2.9 28.0 0.2 CAP A:1FL502 3.0 28.9 0.2 CAI A:1FL502 3.2 27.5 0.2 CAF A:1FL502 3.7 28.0 0.2 CAQ A:1FL502 3.7 27.6 0.2 CAK A:1FL502 3.7 28.3 0.2 CAH A:1FL502 3.8 26.3 0.2 OAB A:1FL502 3.9 30.3 0.2 CAG A:1FL502 3.9 24.9 0.2 CAN A:1FL502 4.1 27.2 0.2 CAQ A:1FL502 4.1 28.6 0.2 CAR A:1FL502 4.2 27.7 0.2 CAJ A:1FL502 4.2 28.0 0.2 CAG A:1FL502 4.3 27.8 0.2 FAE A:1FL502 4.8 27.5 0.2 CAF A:1FL502 4.9 27.4 0.2 CAM A:1FL502 4.9 26.7 0.2 FAT A:1FL502 4.9 33.2 0.2 OAD A:1FL502 5.0 27.1 0.2 OAL A:1FL502 5.0 29.8 0.2 CAR A:1FL502 5.0 28.0 0.2 CAC A:1FL502 5.0 27.4 0.2

Fluorine binding site 2 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:33.2 occ:0.25 FAT A:1FL502 0.0 33.2 0.2 CAQ A:1FL502 1.2 28.6 0.2 CAN A:1FL502 1.4 27.2 0.2 CAR A:1FL502 2.0 28.0 0.2 CAM A:1FL502 2.3 26.7 0.2 CAP A:1FL502 2.4 28.9 0.2 CAO A:1FL502 2.5 28.0 0.2 CAO A:1FL502 3.0 25.2 0.2 CB A:THR119 3.0 27.6 0.5 OG1 A:THR119 3.1 30.7 0.5 CAP A:1FL502 3.1 29.1 0.2 CAH A:1FL502 3.1 26.3 0.2 CAQ A:1FL502 3.2 27.6 0.2 CAK A:1FL502 3.3 27.9 0.2 CAI A:1FL502 3.6 27.5 0.2 CAF A:1FL502 3.6 27.4 0.2 CG2 A:THR119 3.7 24.0 0.5 CB A:ALA108 3.7 26.6 1.0 CAH A:1FL502 3.8 26.4 0.2 CAJ A:1FL502 4.0 28.0 0.2 O A:HOH542 4.1 40.7 1.0 CA A:THR119 4.2 27.6 1.0 CAG A:1FL502 4.2 24.9 0.2 CAN A:1FL502 4.2 27.8 0.2 CAG A:1FL502 4.3 27.8 0.2 CAI A:1FL502 4.3 29.1 0.2 OAL A:1FL502 4.4 27.1 0.2 CAR A:1FL502 4.4 27.7 0.2 C A:THR119 4.4 27.8 1.0 CG2 A:VAL121 4.5 30.6 1.0 O A:THR119 4.5 27.0 1.0 N A:THR119 4.6 27.7 1.0 FAE A:1FL502 4.7 30.4 0.2 FAT A:1FL502 4.9 28.9 0.2 N A:ALA120 5.0 28.1 1.0 CA A:ALA108 5.0 26.5 1.0

Fluorine binding site 3 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:27.5 occ:0.25 FAE A:1FL502 0.0 27.5 0.2 OAL A:1FL502 0.4 29.8 0.2 CAF A:1FL502 1.4 28.0 0.2 CAK A:1FL502 1.4 28.3 0.2 CAG A:1FL502 2.3 27.8 0.2 CAJ A:1FL502 2.3 29.1 0.2 CAR A:1FL502 2.4 27.7 0.2 CAM A:1FL502 2.4 27.7 0.2 OAB A:1FL502 2.7 30.3 0.2 CAC A:1FL502 2.9 30.3 0.2 CD2 A:LEU110 3.1 25.4 1.0 CAI A:1FL502 3.5 29.1 0.2 CAH A:1FL502 3.5 26.3 0.2 CAQ A:1FL502 3.6 27.6 0.2 CAN A:1FL502 3.6 27.8 0.2 CB A:SER117 3.9 28.2 1.0 CB A:LEU110 4.0 25.1 1.0 CAP A:1FL502 4.1 29.1 0.2 CAO A:1FL502 4.2 25.2 0.2 CG A:LEU110 4.2 24.6 1.0 OG A:SER117 4.2 32.9 1.0 OAD A:1FL502 4.3 29.6 0.2 FAT A:1FL502 4.8 28.9 0.2

Fluorine binding site 4 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:F502 b:30.4 occ:0.25 FAE A:1FL502 0.0 30.4 0.2 OAL A:1FL502 0.8 27.1 0.2 CAF A:1FL502 1.4 27.4 0.2 CAK A:1FL502 1.6 27.9 0.2 CAJ A:1FL502 2.2 28.0 0.2 OAB A:1FL502 2.3 27.4 0.2 CAG A:1FL502 2.4 24.9 0.2 CAM A:1FL502 2.4 26.7 0.2 CAC A:1FL502 2.6 27.4 0.2 CAR A:1FL502 2.7 28.0 0.2 CAI A:1FL502 3.4 27.5 0.2 CAH A:1FL502 3.6 26.4 0.2 CAN A:1FL502 3.6 27.2 0.2 CAQ A:1FL502 3.8 28.6 0.2 OAD A:1FL502 4.0 27.1 0.2 CAO A:1FL502 4.2 28.0 0.2 CAP A:1FL502 4.2 28.9 0.2 CG2 A:VAL121 4.4 30.6 1.0 FAT A:1FL502 4.7 33.2 0.2 CD A:LYS15 4.9 33.6 1.0

Fluorine binding site 5 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Transthyretin (Ttr) Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:29.2 occ:0.25 FAT B:1FL500 0.0 29.2 0.2 CAN B:1FL500 1.4 27.2 0.2 CAI B:1FL500 1.6 27.4 0.2 OAD B:1FL500 2.3 27.4 0.2 CAM B:1FL500 2.4 27.0 0.2 CAO B:1FL500 2.5 27.5 0.2 CAJ B:1FL500 2.5 27.6 0.2 CAP B:1FL500 2.6 27.9 0.2 CAC B:1FL500 2.8 27.6 0.2 CAO B:1FL500 3.0 26.5 0.2 CAP B:1FL500 3.0 27.3 0.2 CAH B:1FL500 3.0 25.1 0.2 CAI B:1FL500 3.2 27.4 0.2 CAF B:1FL500 3.7 26.9 0.2 CAH B:1FL500 3.8 27.6 0.2 CAK B:1FL500 3.8 27.4 0.2 CAQ B:1FL500 3.9 27.2 0.2 OAB B:1FL500 4.0 27.2 0.2 CAG B:1FL500 4.1 23.8 0.2 CAN B:1FL500 4.1 26.8 0.2 CAQ B:1FL500 4.1 26.7 0.2 CAJ B:1FL500 4.2 27.8 0.2 CAG B:1FL500 4.2 29.5 0.2 CAR B:1FL500 4.3 27.1 0.2 FAE B:1FL500 4.8 28.1 0.2 FAT B:1FL500 4.9 29.7 0.2 OAD B:1FL500 4.9 27.3 0.2 CAF B:1FL500 5.0 27.2 0.2 CAC B:1FL500 5.0 28.1 0.2 CAM B:1FL500 5.0 26.5 0.2

Fluorine binding site 6 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Transthyretin (Ttr) Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:29.7 occ:0.25 FAT B:1FL500 0.0 29.7 0.2 CAQ B:1FL500 1.2 26.7 0.2 CAN B:1FL500 1.4 26.8 0.2 CAR B:1FL500 1.8 26.4 0.2 CAM B:1FL500 2.3 26.5 0.2 CAP B:1FL500 2.4 27.3 0.2 CAO B:1FL500 2.5 26.5 0.2 CB B:THR119 3.1 29.6 1.0 CAP B:1FL500 3.1 27.9 0.2 CAK B:1FL500 3.1 27.1 0.2 CAO B:1FL500 3.1 27.5 0.2 CAQ B:1FL500 3.2 27.2 0.2 CG2 B:THR119 3.3 28.3 1.0 CAH B:1FL500 3.4 27.6 0.2 CAI B:1FL500 3.6 27.4 0.2 OG1 B:THR119 3.6 31.8 1.0 CAF B:1FL500 3.6 27.2 0.2 CG2 B:VAL121 3.8 36.3 1.0 CAH B:1FL500 3.8 25.1 0.2 CAJ B:1FL500 3.9 27.8 0.2 CB B:ALA108 3.9 28.8 1.0 OAL B:1FL500 4.2 27.3 0.2 CAG B:1FL500 4.2 23.8 0.2 CA B:THR119 4.3 28.9 1.0 CAN B:1FL500 4.3 27.2 0.2 CAI B:1FL500 4.3 27.4 0.2 CAR B:1FL500 4.4 27.1 0.2 C B:THR119 4.4 28.9 1.0 CAG B:1FL500 4.6 29.5 0.2 O B:THR119 4.6 27.5 1.0 FAE B:1FL500 4.7 27.7 0.2 N B:THR119 4.8 28.1 1.0 FAT B:1FL500 4.9 29.2 0.2 N B:ALA120 5.0 29.1 1.0

Fluorine binding site 7 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Transthyretin (Ttr) Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:28.1 occ:0.25 FAE B:1FL500 0.0 28.1 0.2 OAL B:1FL500 0.5 27.5 0.2 CAF B:1FL500 1.4 26.9 0.2 CAK B:1FL500 1.4 27.4 0.2 CAJ B:1FL500 2.2 27.6 0.2 CAG B:1FL500 2.3 29.5 0.2 CAM B:1FL500 2.4 27.0 0.2 OAB B:1FL500 2.5 27.2 0.2 CAR B:1FL500 2.5 27.1 0.2 CAC B:1FL500 2.7 27.6 0.2 CD2 B:LEU110 3.3 25.8 1.0 CAI B:1FL500 3.5 27.4 0.2 CAH B:1FL500 3.5 27.6 0.2 CAN B:1FL500 3.6 27.2 0.2 CAQ B:1FL500 3.7 27.2 0.2 CB B:SER117 4.0 28.1 1.0 OAD B:1FL500 4.1 27.4 0.2 CAO B:1FL500 4.2 27.5 0.2 CAP B:1FL500 4.2 27.9 0.2 CB B:LEU110 4.3 26.1 1.0 OG B:SER117 4.3 31.8 1.0 CG B:LEU110 4.4 25.9 1.0 FAT B:1FL500 4.8 29.2 0.2

Fluorine binding site 8 out of 8 in the Human Transthyretin (Ttr) Complexed with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Transthyretin (Ttr) Complexed with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F500 b:27.7 occ:0.25 FAE B:1FL500 0.0 27.7 0.2 OAL B:1FL500 0.9 27.3 0.2 CAF B:1FL500 1.4 27.2 0.2 CAK B:1FL500 1.7 27.1 0.2 OAB B:1FL500 2.1 25.0 0.2 CAJ B:1FL500 2.1 27.8 0.2 CAC B:1FL500 2.3 28.1 0.2 CAG B:1FL500 2.4 23.8 0.2 CAM B:1FL500 2.4 26.5 0.2 O B:HOH557 2.7 63.3 1.0 CAR B:1FL500 2.9 26.4 0.2 CAI B:1FL500 3.4 27.4 0.2 CAH B:1FL500 3.6 25.1 0.2 CAN B:1FL500 3.6 26.8 0.2 OAD B:1FL500 3.7 27.3 0.2 CAQ B:1FL500 4.0 26.7 0.2 CAO B:1FL500 4.2 26.5 0.2 CAP B:1FL500 4.3 27.3 0.2 CD B:LYS15 4.5 35.4 1.0 CG2 B:VAL121 4.7 36.3 1.0 FAT B:1FL500 4.7 29.7 0.2 NZ B:LYS15 4.8 40.6 1.0 CG2 B:THR106 4.8 33.2 1.0

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