Zinc in PDB 5qps: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A, PDB code: 5qps 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)	65.90 / 1.61
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.827, 57.827, 395.380, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 23.3

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A (pdb code 5qps). 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 FMOPL000644A, PDB code: 5qps:
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 FMOPL000644A


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 FMOPL000644A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:15.3 occ:0.60 O A:HOH558 1.7 26.3 1.0 O A:HOH521 1.8 28.1 1.0 OD1 A:ASP98 2.0 12.0 0.5 OD2 A:ASP102 2.0 20.7 1.0 O A:HOH601 2.0 28.5 1.0 CG A:ASP98 2.6 11.5 0.5 OD2 A:ASP98 2.7 12.3 0.5 CG A:ASP102 3.0 18.2 1.0 OD1 A:ASP102 3.3 21.1 1.0 CB A:ASP98 4.1 11.6 0.5 OD2 A:ASP170 4.1 23.0 1.0 O A:HOH765 4.2 35.6 1.0 NE2 A:GLN167 4.3 8.8 0.5 O A:HOH591 4.3 24.9 1.0 O A:ASP98 4.4 11.5 0.5 OE1 A:GLN167 4.4 8.3 0.5 CB A:ASP102 4.4 15.9 1.0 NZ A:LYS273 4.7 31.7 1.0 CA A:ASP98 4.8 11.3 0.5 CD A:GLN167 4.8 8.9 0.5 C A:ASP98 4.9 12.0 0.5

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000644A


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 FMOPL000644A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn406 b:32.4 occ:0.55 O A:HOH725 1.8 37.0 1.0 O A:HOH530 2.0 23.2 1.0 O A:HOH617 2.3 33.1 1.0 O A:HOH524 2.4 39.6 1.0 O A:HOH605 3.7 37.3 1.0 NE2 A:GLN247 4.0 20.5 1.0 OD2 A:ASP268 4.0 32.2 1.0 OD1 A:ASP254 4.1 30.7 1.0 O A:ASP250 4.2 22.5 0.5 OD1 A:ASP251 4.3 23.1 1.0 CB A:ASP254 4.3 27.3 1.0 CB A:ASP250 4.4 22.2 0.5 OD1 A:ASP268 4.4 24.5 1.0 C A:ASP250 4.5 22.7 0.5 CG A:ASP254 4.5 30.8 1.0 CG A:ASP268 4.6 28.3 1.0 NZ A:LYS264 4.7 36.3 0.5 N A:ASP251 4.8 24.1 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.