Zinc in PDB 5qq3: Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A

The structure of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A, PDB code: 5qq3 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)	66.14 / 1.60
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	57.717, 57.717, 396.823, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 24.2

The binding sites of Zinc atom in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A (pdb code 5qq3). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A, PDB code: 5qq3:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A


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 FMOPL000672A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn404 b:22.7 occ:0.62 OD2 A:ASP102 1.9 30.6 1.0 O A:HOH531 2.0 30.1 0.5 O A:HOH610 2.0 42.9 1.0 O A:HOH628 2.0 34.6 1.0 OD1 A:ASP98 2.0 17.4 0.5 OD2 A:ASP98 2.6 20.1 0.5 CG A:ASP98 2.6 16.4 0.5 CG A:ASP102 2.9 25.6 1.0 OD1 A:ASP102 3.2 26.7 1.0 O A:HOH712 3.7 49.8 1.0 O A:HOH746 4.0 53.7 1.0 CB A:ASP98 4.1 17.2 0.5 OD2 A:ASP170 4.1 30.0 1.0 O A:HOH673 4.1 48.6 1.0 O A:HOH605 4.3 30.8 1.0 CB A:ASP102 4.3 23.4 1.0 OE1 A:GLN167 4.3 16.4 0.5 NE2 A:GLN167 4.4 14.7 0.5 O A:ASP98 4.4 18.3 0.5 CA A:ASP98 4.7 17.5 0.5 NZ A:LYS273 4.8 53.9 1.0 CD A:GLN167 4.8 15.3 0.5 C A:ASP98 4.9 17.8 0.5

Zinc binding site 2 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A


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 FMOPL000672A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn405 b:35.5 occ:0.52 O A:HOH546 2.0 38.4 1.0 O A:HOH513 2.1 39.9 1.0 OD2 A:ASP250 2.2 56.0 1.0 O A:HOH646 2.2 41.1 1.0 CG A:ASP250 3.1 48.6 1.0 OD1 A:ASP250 3.4 61.2 1.0 O A:HOH530 3.4 31.8 0.5 OD2 A:ASP268 4.0 35.2 1.0 OD1 A:ASP254 4.0 41.9 1.0 NE2 A:GLN247 4.0 33.0 1.0 OD1 A:ASP268 4.4 31.6 1.0 CB A:ASP254 4.4 37.5 1.0 O A:ASP250 4.4 39.8 1.0 CB A:ASP250 4.4 34.8 1.0 OD1 A:ASP251 4.4 28.5 1.0 CG A:ASP254 4.5 39.0 1.0 C A:ASP250 4.5 38.7 1.0 CG A:ASP268 4.6 36.0 1.0 N A:ASP251 4.9 36.4 1.0

Zinc binding site 3 out of 3 in the Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Pandda Analysis Group Deposition -- Crystal Structure of T. Cruzi Fpps in Complex with FMOPL000672A within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn406 b:28.0 occ:0.84 N2 A:LXA409 1.9 31.0 0.8 OE2 A:GLU236 1.9 30.6 1.0 O A:HOH736 2.2 23.2 0.8 N1 A:LXA408 2.2 27.9 0.8 CD A:GLU236 2.8 28.9 1.0 C4 A:LXA409 2.9 34.6 0.8 OE1 A:GLU236 2.9 28.0 1.0 C10 A:LXA409 3.0 30.9 0.8 C4 A:LXA408 3.2 27.5 0.8 C5 A:LXA408 3.2 25.7 0.8 N A:LXA409 3.2 38.9 0.8 C3 A:LXA409 3.3 37.1 0.8 C3 A:LXA408 3.5 29.1 0.8 C9 A:LXA409 3.6 29.7 0.8 C6 A:LXA408 3.7 24.8 0.8 O A:HOH714 3.7 42.1 1.0 N1 A:LXA409 4.1 35.5 0.8 C2 A:LXA409 4.1 37.2 0.8 C5 A:LXA409 4.1 33.1 0.8 CG A:GLU236 4.2 24.9 1.0 C10 A:LXA408 4.3 23.5 0.8 N2 A:LXA408 4.3 23.4 0.8 O A:HOH622 4.4 29.5 0.8 O A:HOH692 4.6 46.2 0.8 O A:HOH509 4.8 33.8 1.0 O1 A:LXA409 4.8 44.0 0.8 C1 A:LXA409 4.9 35.1 0.8 O A:LXA409 4.9 34.2 0.8 N A:LXA408 4.9 26.7 0.8 C8 A:LXA409 4.9 32.4 0.8

J.K.Petrick, L.Muenzker, F.Von Delft, W.Jahnke. Pandda Analysis Group Deposition - Fpps Screened Against the Dsi Fragment Library To Be Published.