Zinc in PDB 5qpf: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000478A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000478A, PDB code: 5qpf 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)	49.74 / 1.50
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.900, 57.900, 395.156, 90.00, 90.00, 120.00
R / Rfree (%)	21.3 / 24.8

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000478A (pdb code 5qpf). 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 FMOPL000478A, PDB code: 5qpf:
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 FMOPL000478A


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 FMOPL000478A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:13.6 occ:0.93 O A:HOH619 1.8 24.4 1.0 OD1 A:ASP98 2.0 9.4 0.8 O A:HOH550 2.0 20.7 1.0 OD2 A:ASP102 2.0 14.8 1.0 O A:HOH611 2.2 19.4 1.0 CG A:ASP98 2.6 10.8 0.8 OD2 A:ASP98 2.7 14.4 0.8 CG A:ASP102 3.0 15.5 1.0 OD1 A:ASP102 3.2 14.7 1.0 NE2 A:GLN167 3.9 22.5 1.0 OD2 A:ASP170 4.0 21.2 1.0 CB A:ASP98 4.1 11.0 0.8 OE1 A:GLN167 4.2 17.0 1.0 O2 A:SO4408 4.3 21.3 0.8 O A:HOH526 4.3 18.6 1.0 CB A:ASP102 4.4 14.3 1.0 CD A:GLN167 4.5 17.5 1.0 O A:ASP98 4.5 10.0 0.8 NZ A:LYS273 4.5 22.1 1.0 O A:HOH649 4.6 21.6 1.0 O A:HOH766 4.7 27.4 0.8 CA A:ASP98 4.7 10.7 0.8 C3 A:AWM406 4.8 12.3 0.8 C A:ASP98 4.9 11.6 0.8

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000478A


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 FMOPL000478A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:16.5 occ:0.79 O A:HOH510 2.0 18.7 1.0 OD2 A:ASP250 2.0 27.2 1.0 O A:HOH519 2.0 23.6 1.0 O A:HOH629 2.1 20.1 1.0 O4 A:SO4408 2.2 18.2 0.8 O A:HOH530 2.3 23.8 1.0 CG A:ASP250 3.1 25.8 1.0 S A:SO4408 3.3 19.0 0.8 O1 A:SO4408 3.5 19.9 0.8 OD1 A:ASP250 3.5 42.9 1.0 O2 A:SO4408 3.7 21.3 0.8 O A:HOH535 3.8 29.5 1.0 NZ A:LYS264 4.0 28.4 0.8 OD1 A:ASP254 4.1 23.0 1.0 OD2 A:ASP268 4.1 19.2 1.0 NE2 A:GLN247 4.1 17.3 1.0 O A:HOH601 4.2 24.3 0.8 O A:HOH556 4.4 34.0 0.8 CB A:ASP250 4.4 22.5 1.0 OD1 A:ASP268 4.4 16.9 1.0 O A:HOH658 4.4 29.1 0.8 OD1 A:ASP251 4.4 17.4 1.0 O A:HOH766 4.4 27.4 0.8 O3 A:SO4408 4.5 22.9 0.8 O A:ASP250 4.5 21.0 1.0 C A:ASP250 4.7 22.8 1.0 CG A:ASP268 4.7 17.4 1.0 CG A:ASP254 4.7 20.3 1.0 CB A:ASP254 4.7 16.4 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.