Fluorine in PDB 3b69: T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative

All present enzymatic activity of T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative:
3.2.1.18;

The structure of T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative, PDB code: 3b69 was solved by A.Buschiazzo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.67
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.430, 129.200, 54.440, 90.00, 107.53, 90.00
R / Rfree (%)	14.7 / 18.3

The structure of T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative (pdb code 3b69). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative, PDB code: 3b69:

Fluorine binding site 1 out of 1 in the T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T Cruzi Trans-Sialidase Complex with Benzoylated Nana Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:F700 b:27.0 occ:1.00 F1 A:BFN700 0.0 27.0 1.0 C3 A:BFN700 1.4 25.5 1.0 C4 A:BFN700 2.4 25.7 1.0 C2 A:BFN700 2.4 23.2 1.0 O4 A:BFN700 2.8 25.9 1.0 O1B A:BFN700 2.8 22.2 1.0 C5 A:BFN700 2.9 27.2 1.0 C1 A:BFN700 2.9 22.6 1.0 O6 A:BFN700 2.9 26.3 1.0 OD2 A:ASP59 3.0 25.6 1.0 NH2 A:ARG35 3.0 17.9 1.0 O A:HOH796 3.3 29.3 1.0 OD1 A:ASP59 3.4 26.4 1.0 C6 A:BFN700 3.4 27.1 1.0 CG A:ASP59 3.5 25.7 1.0 OH A:TYR342 3.6 22.2 1.0 CZ A:ARG35 3.8 18.2 1.0 C7 A:EPE701 3.8 27.1 0.5 O8 A:EPE701 3.9 22.0 0.5 O1A A:BFN700 4.0 18.3 1.0 C7 A:EPE701 4.1 28.4 0.5 NH1 A:ARG35 4.1 17.8 1.0 O8 A:EPE701 4.1 25.2 0.5 O7 A:BFN700 4.1 25.9 1.0 N5 A:BFN700 4.2 27.3 1.0 C8 A:EPE701 4.2 24.3 0.5 CZ A:TYR342 4.2 21.1 1.0 NH2 A:ARG53 4.3 21.5 1.0 C8 A:EPE701 4.3 26.3 0.5 O A:HOH747 4.4 19.7 1.0 N4 A:EPE701 4.4 29.0 0.5 C7 A:BFN700 4.4 28.1 1.0 NH1 A:ARG53 4.6 20.5 1.0 C5 A:EPE701 4.7 29.5 0.5 CE2 A:TYR342 4.7 22.2 1.0 NE A:ARG35 4.7 18.0 1.0 O10 A:BFN700 4.9 26.5 1.0 CZ A:ARG53 4.9 21.6 1.0 CE1 A:TYR342 5.0 20.4 1.0 N4 A:EPE701 5.0 28.0 0.5 C10 A:BFN700 5.0 26.4 1.0 CB A:ASP59 5.0 23.2 1.0

S.Buchini, A.Buschiazzo, S.G.Withers. A New Generation of Specific Trypanosoma Cruzi Trans-Sialidase Inhibitors. Angew.Chem.Int.Ed.Engl. V. 47 2700 2008.
ISSN: ISSN 0570-0833
PubMed: 18300214
DOI: 10.1002/ANIE.200705435