Fluorine in PDB 6r6i: Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue

The structure of Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue, PDB code: 6r6i 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)	64.16 / 1.47
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	42.853, 85.809, 64.159, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 21.9

The structure of Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue (pdb code 6r6i). 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue, PDB code: 6r6i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:60.3 occ:0.50 FAC A:H50201 0.0 60.3 0.5 CAO A:H50201 1.3 59.0 0.5 CAJ A:H50201 2.3 60.8 0.5 CAT A:H50201 2.4 55.6 0.5 CAG A:H50201 2.7 47.0 0.5 CAR A:H50201 2.9 49.1 0.5 CAS A:H50201 3.6 61.3 0.5 CAI A:H50201 3.7 58.6 0.5 CAF A:H50201 4.0 44.8 0.5 CAH A:H50201 4.1 60.8 0.5 CAK A:H50201 4.2 45.7 0.5 CAU A:H50201 4.8 62.5 0.5 CAL A:H50201 4.9 62.9 0.5

Fluorine binding site 2 out of 2 in the Crystal Structure of Transthyretin Mutant A25T in Complex with CHF5074, 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 Mutant A25T in Complex with CHF5074, A Flurbiprofen Analogue within 5.0Å range: probe atom residue distance (Å) B Occ B:F201 b:55.0 occ:0.50 FAC B:H50201 0.0 55.0 0.5 CAO B:H50201 1.3 52.8 0.5 CAJ B:H50201 2.3 54.5 0.5 CAT B:H50201 2.4 49.2 0.5 CAG B:H50201 2.7 44.5 0.5 CAR B:H50201 2.9 45.6 0.5 CAS B:H50201 3.6 56.9 0.5 CAI B:H50201 3.6 50.4 0.5 CAF B:H50201 3.9 44.1 0.5 CAH B:H50201 4.1 53.7 0.5 CAK B:H50201 4.2 42.6 0.5 CAU B:H50201 4.8 62.4 0.5 CAP B:H50201 5.0 42.9 0.5 CAL B:H50201 5.0 62.7 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