Fluorine in PDB 6e70: Structure of Wild Type Human Transthyretin in Complex with Diflunisal

The structure of Structure of Wild Type Human Transthyretin in Complex with Diflunisal, PDB code: 6e70 was solved by K.Chung, L.Saelices, M.R.Sawaya, D.Cascio, D.Eisenberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.05 / 1.99
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.090, 84.320, 65.050, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.9

The structure of Structure of Wild Type Human Transthyretin in Complex with Diflunisal also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Fluorine atom in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal (pdb code 6e70). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal, PDB code: 6e70:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Wild Type Human Transthyretin in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:91.6 occ:0.50 FAT A:1FL201 0.0 91.6 0.5 CAN A:1FL201 1.4 91.7 0.5 CAM A:1FL201 2.4 93.7 0.5 CAO A:1FL201 2.4 88.1 0.5 CAP A:1FL201 2.9 80.8 0.5 CAQ A:1FL201 3.1 78.4 0.5 CD1 A:LEU17 3.2 56.8 1.0 CAH A:1FL201 3.6 91.4 0.5 CAF A:1FL201 3.6 94.4 0.5 CAI A:1FL201 4.0 78.8 0.5 CAG A:1FL201 4.1 92.9 0.5 CAR A:1FL201 4.2 73.8 0.5 CG A:LEU17 4.3 46.4 1.0 FAE A:1FL201 4.8 96.1 0.5 CD2 A:LEU17 5.0 43.8 1.0

Fluorine binding site 2 out of 4 in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Wild Type Human Transthyretin in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:96.1 occ:0.50 FAE A:1FL201 0.0 96.1 0.5 CAF A:1FL201 1.4 94.4 0.5 NZ A:LYS15 2.2 0.0 1.0 CAG A:1FL201 2.4 92.9 0.5 CAM A:1FL201 2.4 93.7 0.5 CE A:LYS15 3.2 0.6 1.0 CD A:LYS15 3.3 91.7 1.0 CAH A:1FL201 3.6 91.4 0.5 CAN A:1FL201 3.7 91.7 0.5 CAO A:1FL201 4.1 88.1 0.5 FAT A:1FL201 4.8 91.6 0.5 CG A:LYS15 4.8 69.7 1.0

Fluorine binding site 3 out of 4 in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Wild Type Human Transthyretin in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:0.9 occ:0.50 FAT B:1FL201 0.0 0.9 0.5 CAN B:1FL201 1.4 0.7 0.5 CAO B:1FL201 2.3 0.6 0.5 CAM B:1FL201 2.4 0.6 0.5 CAP B:1FL201 2.6 94.1 0.5 CD1 B:LEU17 2.8 43.2 1.0 CAQ B:1FL201 3.1 86.6 0.5 CAI B:1FL201 3.4 86.9 0.5 CG B:LEU17 3.4 39.8 1.0 CAH B:1FL201 3.6 0.8 0.5 CAF B:1FL201 3.6 0.6 0.5 CAG B:1FL201 4.1 0.8 0.5 CAR B:1FL201 4.1 78.8 0.5 CB B:LEU17 4.2 37.0 1.0 CAJ B:1FL201 4.3 78.7 0.5 CD2 B:LEU17 4.6 40.5 1.0 CAK B:1FL201 4.7 73.5 0.5 FAE B:1FL201 4.8 0.1 0.5

Fluorine binding site 4 out of 4 in the Structure of Wild Type Human Transthyretin in Complex with Diflunisal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Wild Type Human Transthyretin in Complex with Diflunisal within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:0.1 occ:0.50 FAE B:1FL201 0.0 0.1 0.5 CAF B:1FL201 1.4 0.6 0.5 CAM B:1FL201 2.4 0.6 0.5 CAG B:1FL201 2.4 0.8 0.5 NZ B:LYS15 2.9 0.1 1.0 CD B:LYS15 3.3 91.2 1.0 CE B:LYS15 3.6 0.5 1.0 CAN B:1FL201 3.6 0.7 0.5 CAH B:1FL201 3.7 0.8 0.5 CAO B:1FL201 4.1 0.6 0.5 CG B:LYS15 4.7 71.3 1.0 FAT B:1FL201 4.8 0.9 0.5

L.Saelices, K.Chung, S.Esswein, J.Chou, W.Liang, J.H.Li, M.R.Sawaya, D.Cascio, D.Eisenberg. Structural Variants of Transthyretin To Be Published.