Zinc in PDB 5qq8: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000563A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000563A, PDB code: 5qq8 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)	66.16 / 1.62
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.781, 57.781, 396.935, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 23.5

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000563A (pdb code 5qq8). 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 FMOOA000563A, PDB code: 5qq8:
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 FMOOA000563A


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 FMOOA000563A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:24.4 occ:0.58 OD2 A:ASP102 1.9 29.1 1.0 OD1 A:ASP98 2.1 17.7 0.5 O A:HOH619 2.1 34.7 1.0 O A:HOH513 2.4 44.4 1.0 OD2 A:ASP98 2.6 19.8 0.5 CG A:ASP98 2.7 17.2 0.5 CG A:ASP102 2.9 24.7 1.0 OD1 A:ASP102 3.2 25.1 1.0 CB A:ASP98 4.1 15.9 0.5 OD2 A:ASP170 4.2 31.4 1.0 CB A:ASP102 4.2 20.6 1.0 O A:HOH624 4.3 28.4 1.0 NE2 A:GLN167 4.3 17.5 0.5 OE1 A:GLN167 4.4 18.7 0.5 O A:ASP98 4.5 16.7 0.5 CA A:ASP98 4.8 16.4 0.5 CD A:GLN167 4.8 16.8 0.5 C A:ASP98 4.9 16.2 0.5 NZ A:LYS273 4.9 46.5 1.0 CG1 A:VAL171 5.0 26.9 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOOA000563A


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 FMOOA000563A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:28.5 occ:0.46 O A:HOH529 1.8 41.6 1.0 O A:HOH690 2.0 34.6 1.0 O A:HOH509 2.1 37.3 1.0 OD2 A:ASP250 2.2 47.3 1.0 O A:HOH739 2.2 43.0 1.0 O A:HOH570 2.4 39.1 1.0 CG A:ASP250 3.3 50.0 1.0 O A:HOH505 3.6 38.0 1.0 OD1 A:ASP250 3.8 61.9 1.0 OD1 A:ASP254 3.9 39.4 1.0 OD2 A:ASP268 4.0 30.9 1.0 NE2 A:GLN247 4.1 26.9 1.0 O A:ASP250 4.2 38.2 1.0 OD1 A:ASP268 4.3 31.2 1.0 OD1 A:ASP251 4.4 29.4 1.0 CB A:ASP254 4.5 38.9 1.0 CB A:ASP250 4.5 40.4 1.0 C A:ASP250 4.5 36.9 1.0 CG A:ASP254 4.6 43.1 1.0 CG A:ASP268 4.6 35.8 1.0 N A:ASP251 5.0 34.4 1.0 O A:HOH760 5.0 57.0 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.