Zinc in PDB 5qq6: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000530A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000530A, PDB code: 5qq6 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)	66.11 / 1.94
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.819, 57.819, 396.678, 90.00, 90.00, 120.00
R / Rfree (%)	20.1 / 24.9

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000530A (pdb code 5qq6). 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 FMOOA000530A, PDB code: 5qq6:
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 FMOOA000530A


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 FMOOA000530A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:28.6 occ:0.55 O A:HOH515 1.9 34.6 1.0 OD2 A:ASP250 2.2 46.6 1.0 O A:HOH721 2.2 36.5 1.0 O A:HOH530 2.3 32.7 1.0 O A:HOH668 2.3 33.5 1.0 CG A:ASP250 3.2 47.5 1.0 O A:HOH794 3.3 50.0 1.0 OD1 A:ASP254 3.7 43.0 1.0 OD1 A:ASP250 3.7 57.1 1.0 OD2 A:ASP268 4.0 30.0 1.0 NE2 A:GLN247 4.0 22.6 1.0 O A:ASP250 4.1 37.8 1.0 OD1 A:ASP268 4.3 28.1 1.0 OD1 A:ASP251 4.4 29.1 1.0 C A:ASP250 4.5 32.3 1.0 CB A:ASP250 4.5 42.3 1.0 CG A:ASP254 4.5 43.4 1.0 CB A:ASP254 4.5 42.5 1.0 CG A:ASP268 4.6 32.0 1.0 N A:ASP251 4.9 31.6 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000530A


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 FMOOA000530A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:24.2 occ:0.65 O A:HOH543 1.7 41.2 1.0 O A:HOH578 1.8 36.8 1.0 OD1 A:ASP98 2.0 16.4 0.5 OD2 A:ASP102 2.1 23.4 1.0 O A:HOH546 2.2 28.8 1.0 OD2 A:ASP98 2.6 16.6 0.5 CG A:ASP98 2.6 16.0 0.5 CG A:ASP102 3.0 23.6 1.0 OD1 A:ASP102 3.2 24.4 1.0 NE2 A:GLN167 3.2 49.3 1.0 O A:HOH682 3.8 47.7 1.0 OD2 A:ASP170 3.9 28.5 1.0 O A:HOH513 3.9 28.0 1.0 CB A:ASP98 4.1 15.4 0.5 CD A:GLN167 4.2 37.8 1.0 CB A:ASP102 4.4 21.4 1.0 O A:ASP98 4.4 15.5 0.5 OE1 A:GLN167 4.5 33.0 1.0 NZ A:LYS273 4.7 47.6 1.0 CA A:ASP98 4.8 15.6 0.5 C A:ASP98 4.9 15.6 0.5 CG1 A:VAL171 5.0 26.6 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.