Zinc in PDB 5qq4: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A, PDB code: 5qq4 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)	66.01 / 1.58
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.821, 57.821, 396.079, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 24.5

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A also contains other interesting chemical elements:

Fluorine

(F)

9 atoms

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A (pdb code 5qq4). 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 FMOPL000276A, PDB code: 5qq4:
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 FMOPL000276A


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 FMOPL000276A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:18.0 occ:0.59 O A:HOH599 1.9 33.9 1.0 OD2 A:ASP102 2.0 20.9 1.0 OD1 A:ASP98 2.1 11.9 0.5 O A:HOH636 2.1 28.7 1.0 OD2 A:ASP98 2.6 14.9 0.5 CG A:ASP98 2.6 12.1 0.5 CG A:ASP102 2.9 20.7 1.0 OD1 A:ASP102 3.1 22.2 1.0 OD2 A:ASP170 4.1 23.7 1.0 CB A:ASP98 4.1 12.4 0.5 O A:HOH565 4.2 28.0 1.0 CB A:ASP102 4.3 19.6 1.0 O A:HOH773 4.4 34.4 1.0 O A:ASP98 4.4 16.3 0.5 NE2 A:GLN167 4.4 14.2 0.5 OE1 A:GLN167 4.5 18.5 0.5 CA A:ASP98 4.8 13.3 0.5 NZ A:LYS273 4.8 31.1 1.0 C A:ASP98 4.8 14.2 0.5 O A:HOH781 4.9 45.8 1.0 CD A:GLN167 4.9 15.6 0.5 CG1 A:VAL171 5.0 23.1 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000276A


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 FMOPL000276A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:24.2 occ:0.48 O A:HOH549 1.9 41.9 1.0 O A:HOH728 1.9 37.0 1.0 O A:HOH508 2.0 26.3 1.0 OD1 A:ASP250 2.1 54.5 1.0 O A:HOH653 2.2 29.7 1.0 O A:HOH723 2.4 47.4 1.0 CG A:ASP250 3.1 41.7 1.0 OD2 A:ASP250 3.5 52.5 1.0 O A:HOH561 3.8 33.2 1.0 OD2 A:ASP268 4.0 28.8 1.0 OD2 A:ASP254 4.0 24.2 1.0 NE2 A:GLN247 4.1 24.1 1.0 O A:HOH781 4.2 45.8 1.0 OD1 A:ASP268 4.2 23.4 1.0 O A:ASP250 4.3 25.6 1.0 OD1 A:ASP251 4.3 23.3 1.0 CB A:ASP250 4.4 29.8 1.0 CB A:ASP254 4.5 26.6 1.0 CG A:ASP268 4.5 25.9 1.0 C A:ASP250 4.6 25.1 1.0 CG A:ASP254 4.6 26.4 1.0 N A:ASP251 4.9 23.9 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.