Fluorine in PDB 6r68: Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin in Complex with CHF4795, A Flurbiprofen Analogue, PDB code: 6r68 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)	42.57 / 1.45
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.582, 85.072, 64.947, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 19.8

The structure of Crystal Structure of Transthyretin in Complex with CHF4795, 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 CHF4795, A Flurbiprofen Analogue (pdb code 6r68). 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 CHF4795, A Flurbiprofen Analogue, PDB code: 6r68:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Transthyretin in Complex with CHF4795, 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 CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:23.1 occ:0.47 FAL A:JTK201 0.0 23.1 0.5 CAK A:JTK201 1.2 22.5 0.5 CAO A:JTK201 2.3 24.6 0.5 CAJ A:JTK201 2.3 19.1 0.5 CAG A:JTK201 2.6 14.4 0.5 CAF A:JTK201 2.6 13.3 0.5 CAI A:JTK201 3.5 21.3 0.5 CAN A:JTK201 3.5 28.0 0.5 CAH A:JTK201 3.7 12.8 0.5 CAB A:JTK201 3.7 11.0 0.5 CAM A:JTK201 4.0 22.8 0.5 CAD A:JTK201 4.6 11.4 0.5 CAP A:JTK201 4.6 35.2 0.5 CAC A:JTK201 4.6 11.8 0.5 CL2 A:JTK201 4.7 10.2 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Transthyretin in Complex with CHF4795, 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 CHF4795, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:28.1 occ:0.46 FAL B:JTK201 0.0 28.1 0.5 CAK B:JTK201 1.3 24.0 0.5 CAJ B:JTK201 2.3 19.6 0.5 CAO B:JTK201 2.3 26.2 0.5 CAF B:JTK201 2.6 13.1 0.5 CAG B:JTK201 2.8 14.3 0.5 CB B:ALA108 3.4 8.3 1.0 CD1 B:LEU17 3.5 12.7 1.0 CAI B:JTK201 3.5 23.2 0.5 CAN B:JTK201 3.6 28.1 0.5 CG B:LEU17 3.7 10.1 1.0 O B:ALA109 3.8 9.7 1.0 CAB B:JTK201 3.8 11.0 0.5 N B:ALA109 3.9 8.4 1.0 CAM B:JTK201 4.0 27.1 0.5 O B:LYS15 4.0 8.9 0.6 CAH B:JTK201 4.0 13.1 0.5 CA B:ALA108 4.1 8.7 1.0 C B:ALA108 4.2 8.9 1.0 C B:ALA109 4.3 8.5 1.0 CL2 B:JTK201 4.3 10.9 0.5 CB B:LEU17 4.5 8.6 1.0 O B:LYS15 4.5 8.1 0.5 CG B:LYS15 4.5 12.4 0.5 C B:LYS15 4.7 9.7 0.6 CA B:ALA109 4.7 8.6 1.0 CB B:LYS15 4.8 11.2 0.5 CAP B:JTK201 4.8 32.1 0.5 N B:LEU17 4.8 8.2 1.0 CD2 B:LEU17 4.8 12.7 1.0 CB B:LYS15 4.9 11.6 0.6 CAC B:JTK201 4.9 11.3 0.5 C B:LYS15 4.9 9.4 0.5 CD B:LYS15 4.9 15.4 0.5 CAD B:JTK201 4.9 10.9 0.5 N B:LEU110 4.9 7.5 1.0

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