Fluorine in PDB 5qps: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A, PDB code: 5qps was solved by J.K.Petrick, E.R.Nelson, L.Muenzker, T.Krojer, A.Douangamath, J.Brandao-Neto, F.Von Delft, C.Dekker, W.Jahnke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	65.90 / 1.61
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.827, 57.827, 395.380, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 23.3

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A (pdb code 5qps). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A, PDB code: 5qps:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A within 5.0Å range: probe atom residue distance (Å) B Occ A:F407 b:18.7 occ:0.82 F A:LVP407 0.0 18.7 0.8 C3 A:LVP407 1.4 18.5 0.8 C4 A:LVP407 2.3 20.4 0.8 C2 A:LVP407 2.3 19.7 0.8 N A:LVP407 2.7 22.2 0.8 CD1 A:TRP276 3.1 21.0 1.0 OG1 A:THR280 3.2 19.3 1.0 CG1 A:VAL279 3.3 17.4 1.0 CB A:VAL279 3.3 15.7 1.0 C1 A:LVP407 3.6 20.1 0.8 NE1 A:TRP276 3.6 21.5 1.0 C5 A:LVP407 3.6 19.6 0.8 O A:TRP276 3.7 19.1 1.0 CG A:TRP276 3.8 20.3 1.0 CA A:TRP276 3.9 18.8 1.0 N A:THR280 4.0 16.8 1.0 N1 A:LVP407 4.1 22.9 0.8 C A:LVP407 4.1 20.9 0.8 C A:TRP276 4.3 18.4 1.0 CB A:TRP276 4.3 19.5 1.0 C A:VAL279 4.4 16.9 1.0 CG2 A:VAL279 4.4 16.7 1.0 CA A:VAL279 4.4 15.5 1.0 CB A:THR280 4.4 21.0 1.0 CA A:THR280 4.5 19.2 1.0 CE2 A:TRP276 4.5 21.5 1.0 CD2 A:TRP276 4.6 21.3 1.0 CA A:PRO197 4.7 17.5 1.0 CD2 A:TYR200 4.7 15.5 1.0 O A:LVP407 4.8 26.0 0.8 CG A:TYR200 4.8 15.2 1.0 CG A:PRO197 4.8 19.6 1.0 C6 A:LVP407 4.9 27.6 0.8 CB A:PRO197 4.9 17.1 1.0 CB A:TYR200 5.0 15.0 1.0

Fluorine binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A within 5.0Å range: probe atom residue distance (Å) B Occ A:F408 b:26.4 occ:0.68 F A:LVP408 0.0 26.4 0.7 C3 A:LVP408 1.3 28.9 0.7 C2 A:LVP408 2.3 28.6 0.7 C4 A:LVP408 2.4 30.9 0.7 N A:LVP408 3.0 27.8 0.7 C1 A:LVP408 3.5 63.9 0.7 O4 A:SO4404 3.7 33.4 0.7 C5 A:LVP408 3.7 47.1 0.7 C A:LVP408 4.1 54.2 0.7 N1 A:LVP408 4.3 25.3 0.7 OD2 A:ASP12 4.4 17.9 1.0 O1 A:SO4404 4.4 30.5 0.7 S A:SO4404 4.7 36.4 0.7

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition - Fpps Screened Against the Dsi Fragment Library To Be Published.