Zinc in PDB 5qpq: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000631A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000631A, PDB code: 5qpq 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)	66.02 / 1.49
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.912, 57.912, 396.130, 90.00, 90.00, 120.00
R / Rfree (%)	20 / 23.5

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000631A (pdb code 5qpq). 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 FMOPL000631A, PDB code: 5qpq:
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 FMOPL000631A


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 FMOPL000631A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:24.7 occ:0.46 O A:HOH517 1.8 34.2 1.0 OD2 A:ASP102 1.8 30.4 1.0 OD2 A:ASP98 2.1 21.9 0.5 OD1 A:ASP98 2.6 26.2 0.5 CG A:ASP98 2.7 20.9 0.5 CG A:ASP102 2.8 24.8 1.0 OD1 A:ASP102 3.0 27.6 1.0 OE1 A:GLN167 3.5 33.0 1.0 O A:HOH738 3.8 43.7 1.0 NE2 A:GLN167 3.9 30.7 1.0 OD2 A:ASP170 4.0 29.9 1.0 CD A:GLN167 4.1 27.2 1.0 CB A:ASP102 4.1 23.7 1.0 CB A:ASP98 4.2 18.2 0.5 O A:HOH524 4.3 33.1 1.0 O A:HOH774 4.5 47.7 1.0 O A:ASP98 4.6 15.2 0.5 NZ A:LYS273 4.8 32.8 1.0 CA A:ASP98 4.8 16.7 0.5 CG1 A:VAL171 4.9 35.1 1.0 C A:ASP98 5.0 16.4 0.5

Zinc binding site 2 out of 2 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000631A


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 FMOPL000631A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:29.8 occ:0.41 O A:HOH620 2.0 44.8 1.0 O A:HOH513 2.0 30.1 1.0 O A:HOH512 2.1 38.4 0.8 OD2 A:ASP250 2.2 54.4 1.0 O A:HOH626 2.2 36.8 1.0 CG A:ASP250 3.4 47.9 1.0 O A:HOH563 3.9 38.5 1.0 OD1 A:ASP254 3.9 29.0 1.0 OD1 A:ASP250 3.9 63.4 1.0 OD2 A:ASP268 4.0 27.0 1.0 NE2 A:GLN247 4.1 28.2 1.0 OD1 A:ASP268 4.3 25.9 1.0 O A:ASP250 4.3 28.1 1.0 OD1 A:ASP251 4.4 24.1 1.0 NZ A:LYS264 4.4 36.9 0.8 CB A:ASP254 4.5 27.4 1.0 CG A:ASP254 4.5 29.8 1.0 CB A:ASP250 4.6 32.9 1.0 C A:ASP250 4.6 25.4 1.0 CG A:ASP268 4.6 26.2 1.0 O A:HOH691 4.7 42.6 1.0 N A:ASP251 4.9 26.4 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.