Zinc in PDB 5qpy: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000449A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000449A, PDB code: 5qpy 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)	65.95 / 1.67
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.824, 57.824, 395.675, 90.00, 90.00, 120.00
R / Rfree (%)	19.4 / 23.8

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000449A 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 FMOPL000449A (pdb code 5qpy). 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 FMOPL000449A, PDB code: 5qpy:
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 FMOPL000449A


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 FMOPL000449A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:21.9 occ:0.58 OD2 A:ASP102 2.1 24.1 1.0 OD1 A:ASP98 2.1 12.2 0.5 O A:HOH631 2.1 28.0 1.0 OD2 A:ASP98 2.7 12.6 0.5 CG A:ASP98 2.7 12.6 0.5 CG A:ASP102 2.9 20.7 1.0 OD1 A:ASP102 3.1 22.3 1.0 OD2 A:ASP170 4.0 25.4 1.0 O A:HOH749 4.1 43.2 1.0 CB A:ASP98 4.1 12.8 0.5 O A:HOH562 4.2 28.8 1.0 O A:HOH781 4.3 33.0 1.0 CB A:ASP102 4.4 19.5 1.0 NE2 A:GLN167 4.4 13.3 0.5 OE1 A:GLN167 4.4 14.4 0.5 O A:ASP98 4.4 13.4 0.5 NZ A:LYS273 4.7 33.4 1.0 CA A:ASP98 4.8 12.9 0.5 CD A:GLN167 4.9 13.4 0.5 C A:ASP98 4.9 13.7 0.5 CG1 A:VAL171 5.0 20.5 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000449A


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 FMOPL000449A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:26.9 occ:0.49 O A:HOH515 1.9 25.9 1.0 O A:HOH693 2.0 31.1 1.0 OD2 A:ASP250 2.1 48.6 1.0 O A:HOH633 2.1 39.3 1.0 O A:HOH705 2.1 29.4 1.0 CG A:ASP250 3.2 41.5 1.0 OD1 A:ASP250 3.7 53.9 1.0 O A:HOH590 3.9 37.3 1.0 OD1 A:ASP254 4.0 24.9 1.0 OD2 A:ASP268 4.0 21.8 1.0 NE2 A:GLN247 4.1 21.6 1.0 O A:ASP250 4.3 24.1 1.0 NZ A:LYS264 4.3 28.2 0.5 OD1 A:ASP251 4.3 20.4 1.0 OD1 A:ASP268 4.3 21.1 1.0 CB A:ASP250 4.4 31.4 1.0 CB A:ASP254 4.5 26.8 1.0 C A:ASP250 4.5 24.4 1.0 CG A:ASP254 4.6 28.7 1.0 CG A:ASP268 4.6 22.8 1.0 N A:ASP251 4.9 22.8 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.