Zinc in PDB 5qpt: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000642A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000642A, PDB code: 5qpt 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)	65.92 / 1.46
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.878, 57.878, 395.526, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 22.9

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000642A (pdb code 5qpt). 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 FMOPL000642A, PDB code: 5qpt:
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 FMOPL000642A


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 FMOPL000642A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:18.1 occ:0.78 O A:HOH509 1.6 28.8 1.0 O A:HOH546 1.8 38.5 1.0 OD2 A:ASP98 2.0 12.0 0.6 OD2 A:ASP102 2.1 20.8 1.0 O A:HOH558 2.1 24.8 1.0 O A:HOH586 2.4 31.9 1.0 CG A:ASP98 2.7 11.7 0.6 OD1 A:ASP98 2.8 14.7 0.6 CG A:ASP102 2.9 18.3 1.0 OD1 A:ASP102 3.2 20.5 1.0 NE2 A:GLN167 3.8 22.6 0.6 OD2 A:ASP170 4.1 25.3 1.0 OE1 A:GLN167 4.2 22.0 0.6 CB A:ASP98 4.2 12.2 0.6 CD A:GLN167 4.3 21.1 0.6 CB A:ASP102 4.3 17.3 1.0 C10 A:LVV407 4.4 25.0 0.6 O A:HOH549 4.4 26.6 1.0 O A:ASP98 4.5 12.3 0.6 O A:HOH753 4.6 50.5 1.0 NZ A:LYS273 4.7 31.6 1.0 CA A:ASP98 4.8 12.2 0.6 C11 A:LVV407 4.8 23.3 0.6 C A:ASP98 4.9 12.4 0.6 O A:HOH597 5.0 44.1 1.0

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000642A


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 FMOPL000642A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn406 b:23.6 occ:0.47 O A:HOH508 1.9 38.4 1.0 O A:HOH545 2.0 37.9 1.0 O A:HOH514 2.1 26.7 1.0 OD2 A:ASP250 2.1 28.6 0.6 O A:HOH620 2.2 32.7 1.0 CG A:ASP250 3.0 26.2 0.6 OD1 A:ASP250 3.2 34.7 0.6 O A:HOH507 3.8 45.2 0.6 OD1 A:ASP254 3.9 26.7 1.0 OD2 A:ASP268 4.0 28.7 1.0 NE2 A:GLN247 4.1 21.6 1.0 O A:HOH753 4.1 50.5 1.0 OD1 A:ASP268 4.3 23.9 1.0 OD1 A:ASP251 4.3 20.2 1.0 CB A:ASP250 4.4 24.0 0.6 O A:ASP250 4.5 23.3 0.6 CB A:ASP254 4.5 25.7 1.0 CG A:ASP254 4.5 27.5 1.0 C A:ASP250 4.6 21.6 0.6 CG A:ASP268 4.6 24.2 1.0 N A:ASP251 4.9 23.5 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.