Fluorine in PDB 6r67: 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: 6r67 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)	37.91 / 1.30
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.319, 84.965, 63.891, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 20.5

The binding sites of Fluorine atom in the Crystal Structure of Transthyretin in Complex with CHF5075, A Flurbiprofen Analogue (pdb code 6r67). 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: 6r67:
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:0.50 FAL A:JTE201 0.0 24.0 0.5 CAK A:JTE201 1.6 17.5 0.5 CAJ A:JTE201 2.6 22.2 0.5 CAO A:JTE201 2.7 21.6 0.5 CAH A:JTE201 2.8 10.0 0.5 CAG A:JTE201 2.9 12.6 0.5 CAI A:JTE201 3.9 28.9 0.5 CAD A:JTE201 3.9 8.2 0.5 CAN A:JTE201 4.0 35.6 0.5 CAF A:JTE201 4.1 11.0 0.5 CAM A:JTE201 4.5 30.0 0.5 CAE A:JTE201 4.6 6.8 0.5 CD1 A:LEU17 4.8 13.8 1.0 CAC A:JTE201 4.9 9.6 0.5 CAB A:JTE201 5.0 10.2 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:20.8 occ:0.50 FAL B:JTE201 0.0 20.8 0.5 CAK B:JTE201 1.4 15.0 0.5 CAJ B:JTE201 2.4 16.0 0.5 CAO B:JTE201 2.5 21.3 0.5 CAH B:JTE201 2.7 11.8 0.5 CAG B:JTE201 2.8 14.4 0.5 CB B:ALA108 3.2 12.0 1.0 CAI B:JTE201 3.7 16.7 0.5 CAN B:JTE201 3.7 24.2 0.5 CAD B:JTE201 3.9 8.4 0.5 CD1 B:LEU17 4.1 13.1 1.0 CAF B:JTE201 4.1 11.1 0.5 CAM B:JTE201 4.2 19.4 0.5 CA B:ALA108 4.3 11.1 1.0 CG B:LEU17 4.5 11.2 1.0 CAE B:JTE201 4.6 7.5 0.5 N B:ALA109 4.6 11.5 1.0 C B:ALA108 4.7 11.8 1.0 O B:ALA109 4.8 11.4 1.0 CAP B:JTE201 4.9 27.7 0.5 CAC B:JTE201 4.9 11.2 0.5 O B:LYS15 4.9 10.8 1.0 CAR B:JTE201 5.0 29.2 0.5 CAB B:JTE201 5.0 9.1 0.5

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