Fluorine in PDB 6shv: T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine

The structure of T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine, PDB code: 6shv was solved by J.K.Petrick, L.Muenzker, C.Schleberger, I.Cornaciu, D.Clavel, J.A.Marquez, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.98 / 1.81
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	58.213, 58.213, 398.308, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23

The structure of T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine (pdb code 6shv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine, PDB code: 6shv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:33.3 occ:0.58 F11 A:LDW401 0.0 33.3 0.6 C10 A:LDW401 1.3 31.6 0.6 C9 A:LDW401 2.3 28.6 0.6 C12 A:LDW401 2.4 30.1 0.6 CE1 A:TYR94 3.3 21.1 0.3 CE A:MET101 3.3 27.4 1.0 CD1 A:TYR94 3.3 20.6 0.3 CB A:GLU97 3.5 17.3 1.0 C8 A:LDW401 3.6 28.5 0.6 C13 A:LDW401 3.6 29.5 0.6 OD1 A:ASP98 3.9 24.1 0.4 C7 A:LDW401 4.1 26.4 0.6 CG A:GLU97 4.2 17.5 1.0 CZ A:TYR94 4.5 24.5 0.3 NE2 A:HIS93 4.6 22.8 1.0 CG A:TYR94 4.6 18.7 0.3 SD A:MET101 4.7 29.7 1.0 CD1 A:TYR94 4.8 18.5 0.7 CA A:GLU97 4.9 16.6 1.0 CE1 A:HIS93 5.0 21.7 1.0 CA A:TYR94 5.0 17.1 0.3 C A:GLU97 5.0 21.0 1.0

Fluorine binding site 2 out of 2 in the T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of T. Cruzi Fpps in Complex with 5-(4-Fluorophenoxy)Pyridin-2-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:45.8 occ:0.67 F11 A:LDW402 0.0 45.8 0.7 C10 A:LDW402 1.3 45.1 0.7 C9 A:LDW402 2.4 45.4 0.7 C12 A:LDW402 2.4 42.6 0.7 NE2 A:GLN23 3.5 60.1 1.0 C8 A:LDW402 3.6 44.6 0.7 C13 A:LDW402 3.6 42.7 0.7 CD A:GLN23 4.1 61.3 1.0 C7 A:LDW402 4.1 43.0 0.7 CG A:GLN23 4.2 43.0 1.0 CG A:PRO30 4.2 38.9 1.0 CD A:PRO30 4.4 34.5 1.0 O A:ILE28 4.9 36.1 1.0 OE1 A:GLN23 5.0 54.3 1.0

J.K.Petrick, J.Wolfgang. T. Cruzi Fpps-Ligand Complex To Be Published.