Zinc in PDB 5qq5: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with PKTTA024495B

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with PKTTA024495B, PDB code: 5qq5 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)	65.86 / 1.68
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.855, 57.855, 395.188, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 23.7

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with PKTTA024495B (pdb code 5qq5). 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 PKTTA024495B, PDB code: 5qq5:
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 PKTTA024495B


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 PKTTA024495B within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:16.6 occ:0.85 O A:HOH548 1.7 29.1 1.0 O A:HOH622 2.0 31.1 1.0 OD2 A:ASP102 2.1 15.2 1.0 OD1 A:ASP98 2.1 5.9 0.5 O A:HOH589 2.2 22.0 1.0 OD2 A:ASP98 2.6 7.1 0.5 CG A:ASP98 2.6 7.5 0.5 CG A:ASP102 3.0 14.2 1.0 OD1 A:ASP102 3.2 18.4 1.0 OD2 A:ASP170 4.0 22.1 1.0 O A:HOH613 4.1 23.3 1.0 O A:HOH726 4.1 41.4 1.0 CB A:ASP98 4.1 7.7 0.5 OE1 A:GLN167 4.4 8.9 0.5 O A:HOH769 4.4 28.2 0.5 CB A:ASP102 4.4 14.0 1.0 O A:ASP98 4.5 9.5 0.5 NE2 A:GLN167 4.5 8.4 0.5 O A:HOH784 4.6 40.9 1.0 CA A:ASP98 4.8 9.0 0.5 NZ A:LYS273 4.8 29.9 1.0 CD A:GLN167 4.9 8.1 0.5 C A:ASP98 4.9 9.8 0.5

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with PKTTA024495B


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 PKTTA024495B within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn406 b:22.6 occ:0.55 O A:HOH718 1.8 30.9 1.0 O A:HOH515 1.9 23.8 1.0 O A:HOH527 1.9 31.1 1.0 OD2 A:ASP250 2.1 43.6 1.0 O A:HOH685 2.4 25.7 1.0 CG A:ASP250 3.2 37.1 1.0 OD1 A:ASP250 3.7 44.7 1.0 OD1 A:ASP254 3.8 26.1 1.0 OD2 A:ASP268 3.9 23.2 1.0 NE2 A:GLN247 4.1 20.4 1.0 O A:HOH784 4.2 40.9 1.0 NZ A:LYS264 4.2 21.1 0.5 OD1 A:ASP251 4.3 18.4 1.0 O A:ASP250 4.3 26.2 1.0 OD1 A:ASP268 4.3 22.1 1.0 CB A:ASP250 4.4 30.1 1.0 CB A:ASP254 4.4 24.8 1.0 C A:ASP250 4.5 22.6 1.0 CG A:ASP254 4.5 24.9 1.0 CG A:ASP268 4.5 23.6 1.0 O A:HOH769 4.7 28.2 0.5 N A:ASP251 4.8 22.2 1.0 CA A:ASP251 5.0 19.2 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.