Zinc in PDB 5qpp: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000512A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000512A, PDB code: 5qpp 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)	65.96 / 1.48
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.992, 57.992, 395.770, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000512A also contains other interesting chemical elements:

Fluorine

(F)

12 atoms

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000512A (pdb code 5qpp). 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 FMOPL000512A, PDB code: 5qpp:
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 FMOPL000512A


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 FMOPL000512A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:12.1 occ:0.30 OD2 A:ASP102 1.9 23.9 1.0 OD1 A:ASP98 2.0 19.9 0.7 O A:HOH640 2.0 28.7 1.0 O A:HOH535 2.1 34.2 1.0 CG A:ASP98 2.6 17.3 0.7 OD2 A:ASP98 2.7 21.7 0.7 CG A:ASP102 2.9 18.6 1.0 OD1 A:ASP102 3.1 20.8 1.0 CB A:ASP98 4.1 15.4 0.7 OD2 A:ASP170 4.1 24.4 1.0 O A:HOH569 4.2 28.9 1.0 CB A:ASP102 4.2 17.9 1.0 OE1 A:GLN167 4.3 19.7 0.7 NE2 A:GLN167 4.4 19.1 0.7 O A:ASP98 4.5 15.0 0.7 CA A:ASP98 4.7 14.2 0.7 CD A:GLN167 4.7 17.3 0.7 NZ A:LYS273 4.8 28.3 1.0 CG1 A:VAL171 4.9 22.9 1.0 C A:ASP98 4.9 13.8 0.7

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000512A


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 FMOPL000512A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:16.5 occ:0.16 O A:HOH651 1.8 34.9 0.7 O A:HOH523 1.9 20.5 0.7 O A:HOH505 1.9 36.7 1.0 O A:HOH658 2.0 33.6 1.0 OD1 A:ASP250 2.3 25.2 0.3 CG A:ASP250 3.2 25.6 0.3 OD2 A:ASP250 3.3 27.3 0.3 OD2 A:ASP268 3.9 26.1 1.0 O A:HOH519 4.0 33.1 1.0 OD2 A:ASP254 4.0 28.9 1.0 NE2 A:GLN247 4.1 24.2 1.0 OD1 A:ASP268 4.2 26.9 1.0 O A:ASP250 4.3 25.3 0.3 NZ A:LYS264 4.3 46.0 0.7 O A:ASP250 4.3 24.1 0.3 OD1 A:ASP251 4.4 23.2 1.0 CB A:ASP254 4.5 26.0 1.0 CG A:ASP268 4.5 30.4 1.0 CB A:ASP250 4.5 21.4 0.3 CB A:ASP250 4.6 24.6 0.3 CG A:ASP254 4.6 27.1 1.0 C A:ASP250 4.6 22.1 0.3 C A:ASP250 4.6 21.0 0.3 N A:ASP251 5.0 21.5 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.