Zinc in PDB 5qqb: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000676A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000676A, PDB code: 5qqb 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)	65.80 / 1.58
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.762, 57.762, 394.812, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 23

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000676A 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 FMOOA000676A (pdb code 5qqb). 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 FMOOA000676A, PDB code: 5qqb:
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 FMOOA000676A


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 FMOOA000676A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:21.7 occ:0.64 OD2 A:ASP102 2.0 25.3 1.0 OD1 A:ASP98 2.1 14.4 0.5 O A:HOH533 2.2 30.1 1.0 O A:HOH546 2.4 44.1 1.0 CG A:ASP98 2.6 14.8 0.5 OD2 A:ASP98 2.6 17.6 0.5 CG A:ASP102 2.9 22.2 1.0 OD1 A:ASP102 3.2 24.3 1.0 CB A:ASP98 4.1 15.0 0.5 OD2 A:ASP170 4.2 28.3 1.0 O A:HOH607 4.3 33.5 1.0 CB A:ASP102 4.3 20.9 1.0 NE2 A:GLN167 4.3 14.3 0.5 OE1 A:GLN167 4.3 16.0 0.5 O A:ASP98 4.4 16.5 0.5 O A:HOH777 4.5 27.6 1.0 CD A:GLN167 4.7 13.9 0.5 CA A:ASP98 4.8 16.1 0.5 NZ A:LYS273 4.8 40.2 1.0 C A:ASP98 4.9 16.6 0.5

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000676A


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 FMOOA000676A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:29.6 occ:0.53 O A:HOH509 2.0 33.1 1.0 O A:HOH705 2.0 42.5 1.0 OD1 A:ASP250 2.0 46.8 1.0 O A:HOH645 2.1 38.6 1.0 CG A:ASP250 3.1 38.9 1.0 O A:HOH502 3.1 46.1 1.0 OD2 A:ASP250 3.5 52.5 1.0 OD2 A:ASP254 3.9 32.5 1.0 NE2 A:GLN247 4.0 28.9 1.0 OD2 A:ASP268 4.1 35.7 1.0 O A:HOH787 4.1 50.4 1.0 OD1 A:ASP268 4.3 30.1 1.0 OD1 A:ASP251 4.3 27.2 1.0 O A:ASP250 4.4 32.3 1.0 CB A:ASP250 4.4 33.8 1.0 CB A:ASP254 4.5 31.9 1.0 CG A:ASP254 4.6 34.9 1.0 C A:ASP250 4.6 34.6 1.0 CG A:ASP268 4.6 35.6 1.0 N A:ASP251 4.9 31.2 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.