Zinc in PDB 5qpm: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A, PDB code: 5qpm 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)	65.92 / 1.68
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.977, 57.977, 395.530, 90.00, 90.00, 120.00
R / Rfree (%)	20.9 / 25.4

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A also contains other interesting chemical elements:

Fluorine

(F)

1 atom

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A (pdb code 5qpm). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A, PDB code: 5qpm:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:26.9 occ:0.47 O A:HOH513 1.8 32.9 1.0 OD2 A:ASP102 2.0 25.3 1.0 OD1 A:ASP98 2.2 18.1 0.0 OD2 A:ASP98 2.6 19.7 0.0 CG A:ASP98 2.7 16.4 0.0 CG A:ASP102 2.8 24.5 1.0 OD1 A:ASP102 3.0 24.0 1.0 OE1 A:GLN167 3.5 30.3 1.0 O A:HOH778 3.8 44.3 1.0 NE2 A:GLN167 3.9 29.9 1.0 OD2 A:ASP170 3.9 29.0 1.0 O A:HOH748 4.0 46.8 1.0 CD A:GLN167 4.1 29.1 1.0 CB A:ASP98 4.2 15.2 0.0 CB A:ASP102 4.2 21.6 1.0 CB A:ASP98 4.2 15.6 0.5 O A:HOH562 4.3 33.7 1.0 O A:ASP98 4.4 13.2 0.0 CG A:ASP98 4.5 18.3 0.5 O A:ASP98 4.5 12.2 0.5 OD1 A:ASP98 4.6 24.0 0.5 CA A:ASP98 4.8 13.7 0.5 NZ A:LYS273 4.8 37.4 1.0 CA A:ASP98 4.8 13.9 0.0 CG1 A:VAL171 4.9 27.9 1.0 C A:ASP98 4.9 13.2 0.0 C A:ASP98 4.9 12.8 0.5

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000500A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn406 b:48.6 occ:0.38 O A:HOH721 1.6 29.4 1.0 O A:HOH536 2.2 36.4 1.0 O A:HOH519 2.3 39.6 1.0 OD2 A:ASP250 2.7 62.6 1.0 O A:HOH703 3.0 44.1 1.0 O A:ASP250 3.1 37.6 1.0 CB A:ASP254 3.3 37.8 1.0 OD1 A:ASP254 3.4 35.6 1.0 CG A:ASP254 3.8 35.4 1.0 CG A:ASP250 3.8 58.3 1.0 C A:ASP250 3.8 32.8 1.0 OD2 A:ASP268 3.9 37.4 1.0 CA A:ASP254 4.3 38.0 1.0 CB A:ASP250 4.4 45.8 1.0 N A:ASP251 4.4 30.4 1.0 OD1 A:ASP268 4.5 29.9 1.0 N A:ASP254 4.6 38.2 1.0 CA A:ASP250 4.6 33.1 1.0 CA A:ASP251 4.6 28.7 1.0 CG A:ASP268 4.6 34.3 1.0 OD1 A:ASP251 4.6 29.1 1.0 NE2 A:GLN247 4.7 27.1 1.0 OD1 A:ASP250 4.8 61.8 1.0 OD2 A:ASP254 5.0 37.2 1.0 O A:HOH508 5.0 28.8 1.0

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