Fluorine in PDB 6r66: Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue, PDB code: 6r66 was solved by V.Loconte, I.Menozzi, A.Ferrari, R.Berni, G.Zanotti, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.45 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.300, 84.900, 63.900, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 19.2

The structure of Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Fluorine atom in the Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue (pdb code 6r66). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue, PDB code: 6r66:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue


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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:24.0 occ:0.45 FAL A:JTN201 0.0 24.0 0.5 CAK A:JTN201 1.3 26.6 0.5 CAJ A:JTN201 2.3 23.3 0.5 CAO A:JTN201 2.4 31.6 0.5 CAG A:JTN201 2.8 16.2 0.5 CAF A:JTN201 3.0 14.4 0.5 CD1 A:LEU17 3.4 15.7 1.0 CB A:ALA108 3.5 12.5 1.0 CAI A:JTN201 3.6 26.1 0.5 CAN A:JTN201 3.7 34.1 0.5 CG A:LEU17 3.7 13.9 1.0 O A:ALA109 3.9 13.6 1.0 CAH A:JTN201 3.9 15.1 0.5 O A:LYS15 4.1 10.8 0.5 CAM A:JTN201 4.1 31.5 0.5 N A:ALA109 4.1 11.9 1.0 CAB A:JTN201 4.2 12.8 0.5 CA A:ALA108 4.3 11.5 1.0 C A:ALA109 4.5 12.5 1.0 C A:ALA108 4.5 11.3 1.0 CB A:LEU17 4.5 12.2 1.0 O A:LYS15 4.6 10.6 0.5 CG A:LYS15 4.7 16.3 0.5 CD2 A:LEU17 4.8 16.4 1.0 CAQ A:JTN201 4.8 40.1 0.5 C A:LYS15 4.8 12.4 0.5 CAD A:JTN201 4.9 12.8 0.5 N A:LEU17 4.9 11.4 1.0 CA A:ALA109 4.9 11.6 1.0 CAT A:JTN201 4.9 39.6 0.5 C A:LYS15 5.0 12.2 0.5 CD A:LYS15 5.0 19.7 0.5 CB A:LYS15 5.0 13.5 0.5 CAC A:JTN201 5.0 13.8 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue


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 CHF5075, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:30.9 occ:0.47 FAL B:JTN201 0.0 30.9 0.5 CAK B:JTN201 1.5 33.1 0.5 CAO B:JTN201 2.4 37.6 0.5 CAJ B:JTN201 2.5 27.6 0.5 CAF B:JTN201 2.6 19.0 0.5 CAG B:JTN201 2.7 21.8 0.5 CD1 B:LEU17 3.5 18.6 1.0 CB B:ALA108 3.6 14.8 1.0 CAB B:JTN201 3.7 15.5 0.5 CAN B:JTN201 3.7 41.1 0.5 CAI B:JTN201 3.7 34.5 0.5 CAH B:JTN201 3.8 18.1 0.5 CG B:LEU17 3.8 16.6 1.0 O B:ALA109 4.1 14.9 1.0 CAM B:JTN201 4.2 37.4 0.5 O B:LYS15 4.4 10.0 0.4 N B:ALA109 4.4 13.9 1.0 CL2 B:JTN201 4.5 14.1 0.5 CG B:LYS15 4.5 20.8 0.6 CAC B:JTN201 4.5 16.7 0.5 CA B:ALA108 4.6 13.7 1.0 CAD B:JTN201 4.6 15.5 0.5 C B:ALA109 4.7 13.5 1.0 CB B:LEU17 4.7 13.5 1.0 CAT B:JTN201 4.7 50.5 0.5 C B:ALA108 4.7 13.1 1.0 CAQ B:JTN201 4.8 49.1 0.5 O B:LYS15 4.9 12.2 0.6

V.Loconte, I.Menozzi, A.Ferrari, C.Folli, B.P.Imbimbo, G.Zanotti, R.Berni. Structure-Activity Relationships of Flurbiprofen Analogues As Stabilizers of the Amyloidogenic Protein Transthyretin. J.Struct.Biol. V. 208 165 2019.
ISSN: ESSN 1095-8657
PubMed: 31473362
DOI: 10.1016/J.JSB.2019.08.011